tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate

C54H93N3O5S2 — CID 169146376

About tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate

tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate (PubChem CID 169146376) has the molecular formula C54H93N3O5S2 and a molecular weight of 928.49 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate
• PubChem CID: 169146376
• Molecular Formula: C54H93N3O5S2
• Molecular Weight: 928.49 g/mol
• Exact Mass: 927.66
• IUPAC Name: tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate
• SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SSCCC(=O)N(CCC5CC(NC(=O)OC(C)(C)C)C5)CCC5CC(NC(=O)OC(C)(C)C)C5)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C54H93N3O5S2/c1-13-39(35(2)3)15-14-36(4)45-18-19-46-44-17-16-40-34-43(20-25-53(40,11)47(44)21-26-54(45,46)12)64-63-29-24-48(58)57(27-22-37-30-41(31-37)55-49(59)61-51(5,6)7)28-23-38-32-42(33-38)56-50(60)62-52(8,9)10/h16,35-39,41-47H,13-15,17-34H2,1-12H3,(H,55,59)(H,56,60)/t36-,37?,38?,39-,41?,42?,43+,44+,45-,46+,47+,53+,54-/m1/s1
• InChIKey: ZZGURUWSBZLJHX-RSQDQGPVSA-N
• XLogP: 14.02
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.49
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate (CID 169146376) is tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate is CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SSCCC(=O)N(CCC5CC(NC(=O)OC(C)(C)C)C5)CCC5CC(NC(=O)OC(C)(C)C)C5)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate?

The InChIKey is ZZGURUWSBZLJHX-RSQDQGPVSA-N. The full InChI is InChI=1S/C54H93N3O5S2/c1-13-39(35(2)3)15-14-36(4)45-18-19-46-44-17-16-40-34-43(20-25-53(40,11)47(44)21-26-54(45,46)12)64-63-29-24-48(58)57(27-22-37-30-41(31-37)55-49(59)61-51(5,6)7)28-23-38-32-42(33-38)56-50(60)62-52(8,9)10/h16,35-39,41-47H,13-15,17-34H2,1-12H3,(H,55,59)(H,56,60)/t36-,37?,38?,39-,41?,42?,43+,44+,45-,46+,47+,53+,54-/m1/s1.

What are the key properties of tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate?

tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate has a molecular weight of 928.49 g/mol, XLogP of 14.02, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]propanoyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]ethyl]cyclobutyl]carbamate is sourced from PubChem (CID 169146376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).