tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate

C53H72N8O9 — CID 10373713

About tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate

tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate (PubChem CID 10373713) has the molecular formula C53H72N8O9 and a molecular weight of 965.21 g/mol. Its IUPAC name is tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate
• PubChem CID: 10373713
• Molecular Formula: C53H72N8O9
• Molecular Weight: 965.21 g/mol
• Exact Mass: 964.54
• IUPAC Name: tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate
• SMILES: C[C@@H](OC(C)(C)C)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C53H72N8O9/c1-33(69-51(2,3)4)43-47(65)58-42(30-35-23-15-12-16-24-35)48(66)61(10)53(8,9)49(67)59-40(29-34-21-13-11-14-22-34)45(63)57-41(31-36-32-55-38-26-18-17-25-37(36)38)46(64)56-39(44(62)60-43)27-19-20-28-54-50(68)70-52(5,6)7/h11-18,21-26,32-33,39-43,55H,19-20,27-31H2,1-10H3,(H,54,68)(H,56,64)(H,57,63)(H,58,65)(H,59,67)(H,60,62)/t33-,39+,40+,41-,42+,43+/m1/s1
• InChIKey: MMCVLNQNXSZMLS-SBTGGCQSSA-N
• XLogP: 4.77
• TPSA: 229.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.21
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate (CID 10373713) is tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate is C[C@@H](OC(C)(C)C)[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?

The InChIKey is MMCVLNQNXSZMLS-SBTGGCQSSA-N. The full InChI is InChI=1S/C53H72N8O9/c1-33(69-51(2,3)4)43-47(65)58-42(30-35-23-15-12-16-24-35)48(66)61(10)53(8,9)49(67)59-40(29-34-21-13-11-14-22-34)45(63)57-41(31-36-32-55-38-26-18-17-25-37(36)38)46(64)56-39(44(62)60-43)27-19-20-28-54-50(68)70-52(5,6)7/h11-18,21-26,32-33,39-43,55H,19-20,27-31H2,1-10H3,(H,54,68)(H,56,64)(H,57,63)(H,58,65)(H,59,67)(H,60,62)/t33-,39+,40+,41-,42+,43+/m1/s1.

What are the key properties of tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate?

tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate has a molecular weight of 965.21 g/mol, XLogP of 4.77, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(2S,5S,8S,14S,17R)-8,14-dibenzyl-17-(1H-indol-3-ylmethyl)-10,11,11-trimethyl-5-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]carbamate is sourced from PubChem (CID 10373713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).