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

C70H91N13O17 — CID 126759230

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

tert-butyl N-[5-[(2S,8S,11S,14S,17R)-8-benzyl-11-[3-[[(2S)-1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]-5-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]pentyl]carbamate (PubChem CID 126759230) has the molecular formula C70H91N13O17 and a molecular weight of 1386.57 g/mol. Its IUPAC name is tert-butyl N-[5-[(2S,8S,11S,14S,17R)-8-benzyl-11-[3-[[(2S)-1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]-5-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(2S,8S,11S,14S,17R)-8-benzyl-11-[3-[[(2S)-1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]-5-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]pentyl]carbamate
• PubChem CID: 126759230
• Molecular Formula: C70H91N13O17
• Molecular Weight: 1386.57 g/mol
• Exact Mass: 1385.67
• IUPAC Name: tert-butyl N-[5-[(2S,8S,11S,14S,17R)-8-benzyl-11-[3-[[(2S)-1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]-5-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]pentyl]carbamate
• SMILES: C[C@@H](O)C1(O)CN[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCN2C(=O)C=CC2=O)C(=O)NCCCN2C(=O)C=CC2=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCCNC(=O)OC(C)(C)C)C(=O)N1
• InChI: InChI=1S/C70H91N13O17/c1-43(84)70(99)42-75-54(39-44-16-8-6-9-17-44)67(97)81(5)55(26-28-57(87)76-51(62(92)72-35-15-37-83-60(90)31-32-61(83)91)25-27-56(86)71-34-14-36-82-58(88)29-30-59(82)89)66(96)79-52(38-45-21-23-47(85)24-22-45)63(93)78-53(40-46-41-74-49-19-12-11-18-48(46)49)64(94)77-50(65(95)80-70)20-10-7-13-33-73-68(98)100-69(2,3)4/h6,8-9,11-12,16-19,21-24,29-32,41,43,50-55,74-75,84-85,99H,7,10,13-15,20,25-28,33-40,42H2,1-5H3,(H,71,86)(H,72,92)(H,73,98)(H,76,87)(H,77,94)(H,78,93)(H,79,96)(H,80,95)/t43-,50+,51+,52+,53-,54+,55+,70?/m1/s1
• InChIKey: WBHDSWWLXZFOTL-MNZPQIBXSA-N
• XLogP: 0.33
• TPSA: 425.61 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.57
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of tert-butyl N-[5-[(2S,8S,11S,14S,17R)-8-benzyl-11-[3-[[(2S)-1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]-5-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]pentyl]carbamate (CID 126759230) is tert-butyl N-[5-[(2S,8S,11S,14S,17R)-8-benzyl-11-[3-[[(2S)-1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]-5-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[(2S,8S,11S,14S,17R)-8-benzyl-11-[3-[[(2S)-1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]-5-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[(2S,8S,11S,14S,17R)-8-benzyl-11-[3-[[(2S)-1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]-5-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]pentyl]carbamate is C[C@@H](O)C1(O)CN[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCN2C(=O)C=CC2=O)C(=O)NCCCN2C(=O)C=CC2=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCCNC(=O)OC(C)(C)C)C(=O)N1.

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

The InChIKey is WBHDSWWLXZFOTL-MNZPQIBXSA-N. The full InChI is InChI=1S/C70H91N13O17/c1-43(84)70(99)42-75-54(39-44-16-8-6-9-17-44)67(97)81(5)55(26-28-57(87)76-51(62(92)72-35-15-37-83-60(90)31-32-61(83)91)25-27-56(86)71-34-14-36-82-58(88)29-30-59(82)89)66(96)79-52(38-45-21-23-47(85)24-22-45)63(93)78-53(40-46-41-74-49-19-12-11-18-48(46)49)64(94)77-50(65(95)80-70)20-10-7-13-33-73-68(98)100-69(2,3)4/h6,8-9,11-12,16-19,21-24,29-32,41,43,50-55,74-75,84-85,99H,7,10,13-15,20,25-28,33-40,42H2,1-5H3,(H,71,86)(H,72,92)(H,73,98)(H,76,87)(H,77,94)(H,78,93)(H,79,96)(H,80,95)/t43-,50+,51+,52+,53-,54+,55+,70?/m1/s1.

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

tert-butyl N-[5-[(2S,8S,11S,14S,17R)-8-benzyl-11-[3-[[(2S)-1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]-5-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]pentyl]carbamate has a molecular weight of 1386.57 g/mol, XLogP of 0.33, 29 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(2S,8S,11S,14S,17R)-8-benzyl-11-[3-[[(2S)-1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]-5-hydroxy-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-10-methyl-3,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]pentyl]carbamate is sourced from PubChem (CID 126759230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).