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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate

C70H83N9O10S — CID 130387602

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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate (PubChem CID 130387602) has the molecular formula C70H83N9O10S and a molecular weight of 1242.55 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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate
• PubChem CID: 130387602
• Molecular Formula: C70H83N9O10S
• Molecular Weight: 1242.55 g/mol
• Exact Mass: 1241.60
• 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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate
• SMILES: C[C@@H](O)[C@@H]1NC[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)NCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C70H83N9O10S/c1-46(80)62-67(87)79-59(41-47-21-9-5-10-22-47)65(85)76-57(36-37-61(82)71-39-40-90-70(50-23-11-6-12-24-50,51-25-13-7-14-26-51)52-27-15-8-16-28-52)63(83)77-58(42-48-32-34-54(81)35-33-48)66(86)78-60(43-49-44-73-56-31-18-17-30-55(49)56)64(84)75-53(45-74-62)29-19-20-38-72-68(88)89-69(2,3)4/h5-18,21-28,30-35,44,46,53,57-60,62,73-74,80-81H,19-20,29,36-43,45H2,1-4H3,(H,71,82)(H,72,88)(H,75,84)(H,76,85)(H,77,83)(H,78,86)(H,79,87)/t46-,53+,57+,58+,59+,60-,62+/m1/s1
• InChIKey: OPLMNCGWHSTKAK-YMHAXTQISA-N
• XLogP: 6.99
• TPSA: 281.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1242.55
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate (CID 130387602) 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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate is C[C@@H](O)[C@@H]1NC[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)NCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?

The InChIKey is OPLMNCGWHSTKAK-YMHAXTQISA-N. The full InChI is InChI=1S/C70H83N9O10S/c1-46(80)62-67(87)79-59(41-47-21-9-5-10-22-47)65(85)76-57(36-37-61(82)71-39-40-90-70(50-23-11-6-12-24-50,51-25-13-7-14-26-51)52-27-15-8-16-28-52)63(83)77-58(42-48-32-34-54(81)35-33-48)66(86)78-60(43-49-44-73-56-31-18-17-30-55(49)56)64(84)75-53(45-74-62)29-19-20-38-72-68(88)89-69(2,3)4/h5-18,21-28,30-35,44,46,53,57-60,62,73-74,80-81H,19-20,29,36-43,45H2,1-4H3,(H,71,82)(H,72,88)(H,75,84)(H,76,85)(H,77,83)(H,78,86)(H,79,87)/t46-,53+,57+,58+,59+,60-,62+/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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate has a molecular weight of 1242.55 g/mol, XLogP of 6.99, 22 rotatable bonds, 11 hydrogen bond donors, and 12 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)-6,9,12,15,18-pentaoxo-11-[3-oxo-3-(2-tritylsulfanylethylamino)propyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate is sourced from PubChem (CID 130387602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).