tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-11-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]-3-oxopropyl]-15-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate

C57H74N10O13 — CID 130387669

About tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-11-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]-3-oxopropyl]-15-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate

tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-11-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]-3-oxopropyl]-15-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate (PubChem CID 130387669) has the molecular formula C57H74N10O13 and a molecular weight of 1107.28 g/mol. Its IUPAC name is tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-11-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]-3-oxopropyl]-15-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,18-pentaoxo-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-11-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]-3-oxopropyl]-15-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate
• PubChem CID: 130387669
• Molecular Formula: C57H74N10O13
• Molecular Weight: 1107.28 g/mol
• Exact Mass: 1106.54
• IUPAC Name: tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-11-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]-3-oxopropyl]-15-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,18-pentaoxo-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)NCCCN2C(=O)C=CC2=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C57H74N10O13/c1-34(68)49-54(77)64-44(31-35-14-7-6-8-15-35)55(78)66(5)45(23-24-46(70)58-28-13-29-67-47(71)25-26-48(67)72)53(76)63-42(30-36-19-21-38(69)22-20-36)51(74)62-43(32-37-33-60-40-17-10-9-16-39(37)40)52(75)61-41(50(73)65-49)18-11-12-27-59-56(79)80-57(2,3)4/h6-10,14-17,19-22,25-26,33-34,41-45,49,51,60,62,68-69,74H,11-13,18,23-24,27-32H2,1-5H3,(H,58,70)(H,59,79)(H,61,75)(H,63,76)(H,64,77)(H,65,73)/t34-,41+,42+,43-,44+,45+,49+,51?/m1/s1
• InChIKey: FKOFJSSQLGCSFQ-FPTAXVFMSA-N
• XLogP: 1.25
• TPSA: 330.03 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.28
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-11-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]-3-oxopropyl]-15-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,18-pentaoxo-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-11-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]-3-oxopropyl]-15-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate (CID 130387669) is tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-11-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]-3-oxopropyl]-15-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,18-pentaoxo-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-11-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]-3-oxopropyl]-15-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,18-pentaoxo-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-11-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]-3-oxopropyl]-15-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,18-pentaoxo-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)NCCCN2C(=O)C=CC2=O)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-11-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]-3-oxopropyl]-15-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?

The InChIKey is FKOFJSSQLGCSFQ-FPTAXVFMSA-N. The full InChI is InChI=1S/C57H74N10O13/c1-34(68)49-54(77)64-44(31-35-14-7-6-8-15-35)55(78)66(5)45(23-24-46(70)58-28-13-29-67-47(71)25-26-48(67)72)53(76)63-42(30-36-19-21-38(69)22-20-36)51(74)62-43(32-37-33-60-40-17-10-9-16-39(37)40)52(75)61-41(50(73)65-49)18-11-12-27-59-56(79)80-57(2,3)4/h6-10,14-17,19-22,25-26,33-34,41-45,49,51,60,62,68-69,74H,11-13,18,23-24,27-32H2,1-5H3,(H,58,70)(H,59,79)(H,61,75)(H,63,76)(H,64,77)(H,65,73)/t34-,41+,42+,43-,44+,45+,49+,51?/m1/s1.

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

tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-11-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]-3-oxopropyl]-15-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate has a molecular weight of 1107.28 g/mol, XLogP of 1.25, 19 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-11-[3-[3-(2,5-dioxopyrrol-1-yl)propylamino]-3-oxopropyl]-15-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,6,9,12,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate is sourced from PubChem (CID 130387669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).