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

C73H95N13O15 — CID 126759228

About tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-11-[3-[[2-[[(2S)-1-[[(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-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-[[2-[[(2S)-1-[[(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate (PubChem CID 126759228) has the molecular formula C73H95N13O15 and a molecular weight of 1394.64 g/mol. Its IUPAC name is tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-11-[3-[[2-[[(2S)-1-[[(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-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-[[2-[[(2S)-1-[[(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate
• PubChem CID: 126759228
• Molecular Formula: C73H95N13O15
• Molecular Weight: 1394.64 g/mol
• Exact Mass: 1393.71
• IUPAC Name: tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-11-[3-[[2-[[(2S)-1-[[(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C73H95N13O15/c1-44(2)36-55(65(93)74-34-17-35-86-62(91)31-32-63(86)92)82-68(96)56(37-46-18-9-7-10-19-46)80-61(90)43-77-60(89)30-29-54-66(94)83-57(39-48-25-27-51(88)28-26-48)70(98)84-59(40-49-41-76-53-24-14-13-23-52(49)53)67(95)79-50(22-15-16-33-75-72(100)101-73(4,5)6)42-78-64(45(3)87)71(99)85-58(69(97)81-54)38-47-20-11-8-12-21-47/h7-14,18-21,23-28,31-32,41,44-45,50,54-59,64,76,78,87-88H,15-17,22,29-30,33-40,42-43H2,1-6H3,(H,74,93)(H,75,100)(H,77,89)(H,79,95)(H,80,90)(H,81,97)(H,82,96)(H,83,94)(H,84,98)(H,85,99)/t45-,50+,54+,55+,56+,57+,58+,59-,64+/m1/s1
• InChIKey: QZNXFUQSHYTZGL-FJXGLUFKSA-N
• XLogP: 1.96
• TPSA: 405.89 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.64
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

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-[[2-[[(2S)-1-[[(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-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-[[2-[[(2S)-1-[[(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate (CID 126759228) is tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-11-[3-[[2-[[(2S)-1-[[(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-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-[[2-[[(2S)-1-[[(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-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-[[2-[[(2S)-1-[[(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCCCN1C(=O)C=CC1=O.

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

The InChIKey is QZNXFUQSHYTZGL-FJXGLUFKSA-N. The full InChI is InChI=1S/C73H95N13O15/c1-44(2)36-55(65(93)74-34-17-35-86-62(91)31-32-63(86)92)82-68(96)56(37-46-18-9-7-10-19-46)80-61(90)43-77-60(89)30-29-54-66(94)83-57(39-48-25-27-51(88)28-26-48)70(98)84-59(40-49-41-76-53-24-14-13-23-52(49)53)67(95)79-50(22-15-16-33-75-72(100)101-73(4,5)6)42-78-64(45(3)87)71(99)85-58(69(97)81-54)38-47-20-11-8-12-21-47/h7-14,18-21,23-28,31-32,41,44-45,50,54-59,64,76,78,87-88H,15-17,22,29-30,33-40,42-43H2,1-6H3,(H,74,93)(H,75,100)(H,77,89)(H,79,95)(H,80,90)(H,81,97)(H,82,96)(H,83,94)(H,84,98)(H,85,99)/t45-,50+,54+,55+,56+,57+,58+,59-,64+/m1/s1.

What are the key properties of tert-butyl N-[4-[(2S,5S,8S,11S,14S,17R)-8-benzyl-11-[3-[[2-[[(2S)-1-[[(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-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-[[2-[[(2S)-1-[[(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate has a molecular weight of 1394.64 g/mol, XLogP of 1.96, 29 rotatable bonds, 14 hydrogen bond donors, and 16 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-[[2-[[(2S)-1-[[(2S)-1-[3-(2,5-dioxopyrrol-1-yl)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate is sourced from PubChem (CID 126759228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).