3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate

C166H252N16O30S4 — CID 167598380

About 3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate

3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate (PubChem CID 167598380) has the molecular formula C166H252N16O30S4 and a molecular weight of 3080.19 g/mol. Its IUPAC name is 3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate.

Molecular Properties

• Compound Name: 3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate
• PubChem CID: 167598380
• Molecular Formula: C166H252N16O30S4
• Molecular Weight: 3080.19 g/mol
• Exact Mass: 3077.76
• IUPAC Name: 3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate
• SMILES: C#CCC(NC(=O)CCCC)NC(=O)C1=C(C)CSC2C(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5C(O)C(O)[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(=O)N12.C#CCC(NC(=O)CCCC)NC(=O)C1=C(C)CSC2C(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)C(=O)N12.C#CCC(NC(=O)OCCOCCC)NC(=O)C1=C(C)CSC2C(NC(=O)CCC(C)C3CCC4C5C(O)CC6CC(O)CCC6(C)C5CCC34C)C(=O)N12.C#CCC(NC(=O)OCCOCCC)NC(=O)C1=C(C)CSC2C(NC(=O)CCC(C)C3CCC4C5CCC6CC(O)CCC6(C)C5CC(O)C34C)C(=O)N12
• InChI: InChI=1S/2C42H64N4O8S.2C41H62N4O7S/c1-7-9-33(44-40(52)54-20-19-53-18-8-2)43-37(50)36-25(4)23-55-39-35(38(51)46(36)39)45-34(49)15-10-24(3)29-13-14-30-28-12-11-26-21-27(47)16-17-41(26,5)31(28)22-32(48)42(29,30)6;1-7-9-32(44-40(52)54-20-19-53-18-8-2)43-37(50)36-25(4)23-55-39-35(38(51)46(36)39)45-33(49)13-10-24(3)28-11-12-29-34-30(15-17-42(28,29)6)41(5)16-14-27(47)21-26(41)22-31(34)48;1-7-9-11-30(47)42-29(10-8-2)43-37(51)34-23(4)21-53-39-33(38(52)45(34)39)44-31(48)15-12-22(3)25-13-14-26-32-27(17-19-40(25,26)5)41(6)18-16-24(46)20-28(41)35(49)36(32)50;1-7-9-11-32(49)42-31(10-8-2)43-37(51)36-23(4)21-53-39-35(38(52)45(36)39)44-33(50)15-12-22(3)26-13-14-27-34-28(20-30(48)41(26,27)6)40(5)17-16-25(46)18-24(40)19-29(34)47/h1,24,26-33,35,39,47-48H,8-23H2,2-6H3,(H,43,50)(H,44,52)(H,45,49);1,24,26-32,34-35,39,47-48H,8-23H2,2-6H3,(H,43,50)(H,44,52)(H,45,49);2,22,24-29,32-33,35-36,39,46,49-50H,7,9-21H2,1,3-6H3,(H,42,47)(H,43,51)(H,44,48);2,22,24-31,34-35,39,46-48H,7,9-21H2,1,3-6H3,(H,42,49)(H,43,51)(H,44,50)/t;;22-,24-,25-,26+,27+,28+,29?,32+,33?,35?,36?,39?,40-,41-;22-,24+,25-,26-,27+,28+,29-,30+,31?,34+,35?,39?,40+,41-/m..11/s1
• InChIKey: JJRKASGLELYQGZ-LZPGKEIFSA-N
• XLogP: 16.99
• TPSA: 669.66 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 34
• Rotatable Bonds: 52
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3080.19
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate?

The IUPAC name of 3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate (CID 167598380) is 3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate.

What is the SMILES notation for 3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate?

The canonical SMILES for 3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate is C#CCC(NC(=O)CCCC)NC(=O)C1=C(C)CSC2C(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5C(O)C(O)[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(=O)N12.C#CCC(NC(=O)CCCC)NC(=O)C1=C(C)CSC2C(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)C(=O)N12.C#CCC(NC(=O)OCCOCCC)NC(=O)C1=C(C)CSC2C(NC(=O)CCC(C)C3CCC4C5C(O)CC6CC(O)CCC6(C)C5CCC34C)C(=O)N12.C#CCC(NC(=O)OCCOCCC)NC(=O)C1=C(C)CSC2C(NC(=O)CCC(C)C3CCC4C5CCC6CC(O)CCC6(C)C5CC(O)C34C)C(=O)N12.

What is the InChIKey of 3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate?

The InChIKey is JJRKASGLELYQGZ-LZPGKEIFSA-N. The full InChI is InChI=1S/2C42H64N4O8S.2C41H62N4O7S/c1-7-9-33(44-40(52)54-20-19-53-18-8-2)43-37(50)36-25(4)23-55-39-35(38(51)46(36)39)45-34(49)15-10-24(3)29-13-14-30-28-12-11-26-21-27(47)16-17-41(26,5)31(28)22-32(48)42(29,30)6;1-7-9-32(44-40(52)54-20-19-53-18-8-2)43-37(50)36-25(4)23-55-39-35(38(51)46(36)39)45-33(49)13-10-24(3)28-11-12-29-34-30(15-17-42(28,29)6)41(5)16-14-27(47)21-26(41)22-31(34)48;1-7-9-11-30(47)42-29(10-8-2)43-37(51)34-23(4)21-53-39-33(38(52)45(34)39)44-31(48)15-12-22(3)25-13-14-26-32-27(17-19-40(25,26)5)41(6)18-16-24(46)20-28(41)35(49)36(32)50;1-7-9-11-32(49)42-31(10-8-2)43-37(51)36-23(4)21-53-39-35(38(52)45(36)39)44-33(50)15-12-22(3)26-13-14-27-34-28(20-30(48)41(26,27)6)40(5)17-16-25(46)18-24(40)19-29(34)47/h1,24,26-33,35,39,47-48H,8-23H2,2-6H3,(H,43,50)(H,44,52)(H,45,49);1,24,26-32,34-35,39,47-48H,8-23H2,2-6H3,(H,43,50)(H,44,52)(H,45,49);2,22,24-29,32-33,35-36,39,46,49-50H,7,9-21H2,1,3-6H3,(H,42,47)(H,43,51)(H,44,48);2,22,24-31,34-35,39,46-48H,7,9-21H2,1,3-6H3,(H,42,49)(H,43,51)(H,44,50)/t;;22-,24-,25-,26+,27+,28+,29?,32+,33?,35?,36?,39?,40-,41-;22-,24+,25-,26-,27+,28+,29-,30+,31?,34+,35?,39?,40+,41-/m..11/s1.

What are the key properties of 3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate?

3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate has a molecular weight of 3080.19 g/mol, XLogP of 16.99, 52 rotatable bonds, 22 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;3-methyl-8-oxo-N-[1-(pentanoylamino)but-3-ynyl]-7-[[(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;2-propoxyethyl N-[1-[[7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate;2-propoxyethyl N-[1-[[7-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]but-3-ynyl]carbamate is sourced from PubChem (CID 167598380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).