tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate

C75H88N8O12S — CID 158642317

About tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate

tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate (PubChem CID 158642317) has the molecular formula C75H88N8O12S and a molecular weight of 1325.64 g/mol. Its IUPAC name is tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate
• PubChem CID: 158642317
• Molecular Formula: C75H88N8O12S
• Molecular Weight: 1325.64 g/mol
• Exact Mass: 1324.62
• IUPAC Name: tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@H](CCC(=O)NCCNC(=O)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C75H88N8O12S/c1-49(84)68-71(92)81-62(43-50-22-10-6-11-23-50)72(93)83(5)63(37-38-66(88)76-40-41-77-67(89)48-96-75(55-25-12-7-13-26-55,56-27-14-8-15-28-56)57-29-16-9-17-30-57)65(87)46-53(42-51-33-35-58(85)36-34-51)70(91)80-61(44-54-47-79-60-32-19-18-31-59(54)60)64(86)45-52(69(90)82-68)24-20-21-39-78-73(94)95-74(2,3)4/h6-19,22-23,25-36,47,49,52-53,61-63,68,79,84-85H,20-21,24,37-46,48H2,1-5H3,(H,76,88)(H,77,89)(H,78,94)(H,80,91)(H,81,92)(H,82,90)/t49-,52-,53-,61-,62+,63+,68+/m1/s1
• InChIKey: CTYVYFVHLBVJPL-KMCDZKQASA-N
• XLogP: 8.16
• TPSA: 294.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1325.64
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate (CID 158642317) is tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@H](CCC(=O)NCCNC(=O)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate?

The InChIKey is CTYVYFVHLBVJPL-KMCDZKQASA-N. The full InChI is InChI=1S/C75H88N8O12S/c1-49(84)68-71(92)81-62(43-50-22-10-6-11-23-50)72(93)83(5)63(37-38-66(88)76-40-41-77-67(89)48-96-75(55-25-12-7-13-26-55,56-27-14-8-15-28-56)57-29-16-9-17-30-57)65(87)46-53(42-51-33-35-58(85)36-34-51)70(91)80-61(44-54-47-79-60-32-19-18-31-59(54)60)64(86)45-52(69(90)82-68)24-20-21-39-78-73(94)95-74(2,3)4/h6-19,22-23,25-36,47,49,52-53,61-63,68,79,84-85H,20-21,24,37-46,48H2,1-5H3,(H,76,88)(H,77,89)(H,78,94)(H,80,91)(H,81,92)(H,82,90)/t49-,52-,53-,61-,62+,63+,68+/m1/s1.

What are the key properties of tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate?

tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate has a molecular weight of 1325.64 g/mol, XLogP of 8.16, 24 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(3S,6S,9R,12R,15R,18S)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1-methyl-2,5,8,11,14,17-hexaoxo-18-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,13-tetrazacyclooctadec-9-yl]butyl]carbamate is sourced from PubChem (CID 158642317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).