tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate

C85H107N9O14S3 — CID 158752267

About tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate

tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate (PubChem CID 158752267) has the molecular formula C85H107N9O14S3 and a molecular weight of 1575.04 g/mol. Its IUPAC name is tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate
• PubChem CID: 158752267
• Molecular Formula: C85H107N9O14S3
• Molecular Weight: 1575.04 g/mol
• Exact Mass: 1573.71
• IUPAC Name: tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate
• SMILES: CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O
• InChI: InChI=1S/C85H107N9O14S3/c1-7-26-74(99)86-46-24-22-37-67(55(2)95)89-81(105)72-54-111-110-53-71(92-79(103)69(50-57-27-12-8-13-28-57)88-75(100)45-48-109-85(62-30-14-9-15-31-62,63-32-16-10-17-33-63)64-34-18-11-19-35-64)73(98)52-61(49-58-39-43-65(97)44-40-58)77(101)91-70(51-60-42-41-59-29-20-21-36-66(59)60)80(104)90-68(78(102)94-76(56(3)96)82(106)93-72)38-23-25-47-87-83(107)108-84(4,5)6/h8-21,27-36,39-40,42-44,55-56,61,67-72,76,95-97H,7,22-26,37-38,41,45-54H2,1-6H3,(H,86,99)(H,87,107)(H,88,100)(H,89,105)(H,90,104)(H,91,101)(H,92,103)(H,93,106)(H,94,102)/t55-,56-,61-,67-,68+,69-,70-,71+,72+,76+/m1/s1
• InChIKey: VJEKHASJCOCAKK-RMMSUYONSA-N
• XLogP: 9.23
• TPSA: 348.89 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1575.04
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate (CID 158752267) is tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate is CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O.

What is the InChIKey of tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

The InChIKey is VJEKHASJCOCAKK-RMMSUYONSA-N. The full InChI is InChI=1S/C85H107N9O14S3/c1-7-26-74(99)86-46-24-22-37-67(55(2)95)89-81(105)72-54-111-110-53-71(92-79(103)69(50-57-27-12-8-13-28-57)88-75(100)45-48-109-85(62-30-14-9-15-31-62,63-32-16-10-17-33-63)64-34-18-11-19-35-64)73(98)52-61(49-58-39-43-65(97)44-40-58)77(101)91-70(51-60-42-41-59-29-20-21-36-66(59)60)80(104)90-68(78(102)94-76(56(3)96)82(106)93-72)38-23-25-47-87-83(107)108-84(4,5)6/h8-21,27-36,39-40,42-44,55-56,61,67-72,76,95-97H,7,22-26,37-38,41,45-54H2,1-6H3,(H,86,99)(H,87,107)(H,88,100)(H,89,105)(H,90,104)(H,91,101)(H,92,103)(H,93,106)(H,94,102)/t55-,56-,61-,67-,68+,69-,70-,71+,72+,76+/m1/s1.

What are the key properties of tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate has a molecular weight of 1575.04 g/mol, XLogP of 9.23, 32 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-4-[[(2R,3R)-7-(butanoylamino)-2-hydroxyheptan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-(3-tritylsulfanylpropanoylamino)propanoyl]amino]-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate is sourced from PubChem (CID 158752267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).