tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate

C95H146N14O19S — CID 162771000

About tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate

tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate (PubChem CID 162771000) has the molecular formula C95H146N14O19S and a molecular weight of 1820.36 g/mol. Its IUPAC name is tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate
• PubChem CID: 162771000
• Molecular Formula: C95H146N14O19S
• Molecular Weight: 1820.36 g/mol
• Exact Mass: 1819.06
• IUPAC Name: tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@](C)(NC(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](C)OC(C)(C)C)C(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC1=O
• InChI: InChI=1S/C95H146N14O19S/c1-22-59(4)74-83(118)100-67(56-72(112)127-91(14,15)16)80(115)109-94(21,86(121)104-73(58(2)3)82(117)103-75(61(6)125-89(8,9)10)81(116)97-53-55-124-54-52-96-70(110)47-37-36-46-69-77-68(57-129-69)101-87(122)105-77)51-39-26-24-23-25-38-50-93(20,85(120)98-60(5)78(113)102-74)108-79(114)66(99-84(119)76(62(7)126-90(11,12)13)106-88(123)128-92(17,18)19)48-49-71(111)107-95(63-40-30-27-31-41-63,64-42-32-28-33-43-64)65-44-34-29-35-45-65/h23-24,27-35,40-45,58-62,66-69,73-77H,22,25-26,36-39,46-57H2,1-21H3,(H,96,110)(H,97,116)(H,98,120)(H,99,119)(H,100,118)(H,102,113)(H,103,117)(H,104,121)(H,106,123)(H,107,111)(H,108,114)(H,109,115)(H2,101,105,122)/b24-23+/t59-,60-,61+,62+,66-,67-,68-,69-,73-,74-,75-,76+,77-,93-,94-/m0/s1
• InChIKey: YARZIQCBKCHATP-KXRBAOCYSA-N
• XLogP: 8.17
• TPSA: 453.55 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1820.36
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate (CID 162771000) is tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@](C)(NC(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](C)OC(C)(C)C)C(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC1=O.

What is the InChIKey of tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate?

The InChIKey is YARZIQCBKCHATP-KXRBAOCYSA-N. The full InChI is InChI=1S/C95H146N14O19S/c1-22-59(4)74-83(118)100-67(56-72(112)127-91(14,15)16)80(115)109-94(21,86(121)104-73(58(2)3)82(117)103-75(61(6)125-89(8,9)10)81(116)97-53-55-124-54-52-96-70(110)47-37-36-46-69-77-68(57-129-69)101-87(122)105-77)51-39-26-24-23-25-38-50-93(20,85(120)98-60(5)78(113)102-74)108-79(114)66(99-84(119)76(62(7)126-90(11,12)13)106-88(123)128-92(17,18)19)48-49-71(111)107-95(63-40-30-27-31-41-63,64-42-32-28-33-43-64)65-44-34-29-35-45-65/h23-24,27-35,40-45,58-62,66-69,73-77H,22,25-26,36-39,46-57H2,1-21H3,(H,96,110)(H,97,116)(H,98,120)(H,99,119)(H,100,118)(H,102,113)(H,103,117)(H,104,121)(H,106,123)(H,107,111)(H,108,114)(H,109,115)(H2,101,105,122)/b24-23+/t59-,60-,61+,62+,66-,67-,68-,69-,73-,74-,75-,76+,77-,93-,94-/m0/s1.

What are the key properties of tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate?

tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate has a molecular weight of 1820.36 g/mol, XLogP of 8.17, 37 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S,6S,9S,12S,16E,21S)-21-[[(2S)-1-[[(2S,3R)-1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-[(2S)-butan-2-yl]-9,12,21-trimethyl-12-[[(2S)-2-[[(2R,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetate is sourced from PubChem (CID 162771000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).