tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate

C73H86N10O12S — CID 126759489

About tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate

tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate (PubChem CID 126759489) has the molecular formula C73H86N10O12S and a molecular weight of 1327.62 g/mol. Its IUPAC name is tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate
• PubChem CID: 126759489
• Molecular Formula: C73H86N10O12S
• Molecular Weight: 1327.62 g/mol
• Exact Mass: 1326.61
• IUPAC Name: tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)NCCNC(=O)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C73H86N10O12S/c1-47(84)64-69(92)81-60(43-48-22-10-6-11-23-48)70(93)83(5)61(37-38-62(86)74-40-41-75-63(87)46-96-73(51-24-12-7-13-25-51,52-26-14-8-15-27-52)53-28-16-9-17-29-53)68(91)80-58(42-49-33-35-54(85)36-34-49)66(89)79-59(44-50-45-77-56-31-19-18-30-55(50)56)67(90)78-57(65(88)82-64)32-20-21-39-76-71(94)95-72(2,3)4/h6-19,22-31,33-36,45,47,57-61,64,77,84-85H,20-21,32,37-44,46H2,1-5H3,(H,74,86)(H,75,87)(H,76,94)(H,78,90)(H,79,89)(H,80,91)(H,81,92)(H,82,88)/t47-,57+,58+,59-,60+,61+,64+/m1/s1
• InChIKey: XGIFPLPVFLMXMS-FBIPMXLWSA-N
• XLogP: 5.98
• TPSA: 318.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1327.62
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	11
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-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate (CID 126759489) is tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=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-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?

The InChIKey is XGIFPLPVFLMXMS-FBIPMXLWSA-N. The full InChI is InChI=1S/C73H86N10O12S/c1-47(84)64-69(92)81-60(43-48-22-10-6-11-23-48)70(93)83(5)61(37-38-62(86)74-40-41-75-63(87)46-96-73(51-24-12-7-13-25-51,52-26-14-8-15-27-52)53-28-16-9-17-29-53)68(91)80-58(42-49-33-35-54(85)36-34-49)66(89)79-59(44-50-45-77-56-31-19-18-30-55(50)56)67(90)78-57(65(88)82-64)32-20-21-39-76-71(94)95-72(2,3)4/h6-19,22-31,33-36,45,47,57-61,64,77,84-85H,20-21,32,37-44,46H2,1-5H3,(H,74,86)(H,75,87)(H,76,94)(H,78,90)(H,79,89)(H,80,91)(H,81,92)(H,82,88)/t47-,57+,58+,59-,60+,61+,64+/m1/s1.

What are the key properties of tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?

tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate has a molecular weight of 1327.62 g/mol, XLogP of 5.98, 24 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,15,18-hexaoxo-11-[3-oxo-3-[2-[(2-tritylsulfanylacetyl)amino]ethylamino]propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate is sourced from PubChem (CID 126759489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).