tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate

C73H91N9O15 — CID 90818868

About tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate

tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate (PubChem CID 90818868) has the molecular formula C73H91N9O15 and a molecular weight of 1334.58 g/mol. Its IUPAC name is tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate
• PubChem CID: 90818868
• Molecular Formula: C73H91N9O15
• Molecular Weight: 1334.58 g/mol
• Exact Mass: 1333.66
• IUPAC Name: tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)c1ccccc1O)[C@H](CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)N(C(=O)OC(C)(C)C)C(=O)c3ccccc3O)cc2)c2ccc(NC(=O)[C@@H](CCCCN)N(C(=O)OC(C)(C)C)C(=O)c3ccccc3O)cc2)cc1
• InChI: InChI=1S/C73H91N9O15/c1-71(2,3)95-68(92)80(65(89)52-22-10-13-28-58(52)83)55(25-16-19-43-74)62(86)77-49-37-31-46(32-38-49)61(47-33-39-50(40-34-47)78-63(87)56(26-17-20-44-75)81(69(93)96-72(4,5)6)66(90)53-23-11-14-29-59(53)84)48-35-41-51(42-36-48)79-64(88)57(27-18-21-45-76)82(70(94)97-73(7,8)9)67(91)54-24-12-15-30-60(54)85/h10-15,22-24,28-42,55-57,61,83-85H,16-21,25-27,43-45,74-76H2,1-9H3,(H,77,86)(H,78,87)(H,79,88)/t55-,56-,57-/m1/s1
• InChIKey: LJOYJSKPHJFIJS-WRLKWCGOSA-N
• XLogP: 11.52
• TPSA: 365.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1334.58
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate?

The IUPAC name of tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate (CID 90818868) is tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate?

The canonical SMILES for tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate is CC(C)(C)OC(=O)N(C(=O)c1ccccc1O)[C@H](CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)N(C(=O)OC(C)(C)C)C(=O)c3ccccc3O)cc2)c2ccc(NC(=O)[C@@H](CCCCN)N(C(=O)OC(C)(C)C)C(=O)c3ccccc3O)cc2)cc1.

What is the InChIKey of tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate?

The InChIKey is LJOYJSKPHJFIJS-WRLKWCGOSA-N. The full InChI is InChI=1S/C73H91N9O15/c1-71(2,3)95-68(92)80(65(89)52-22-10-13-28-58(52)83)55(25-16-19-43-74)62(86)77-49-37-31-46(32-38-49)61(47-33-39-50(40-34-47)78-63(87)56(26-17-20-44-75)81(69(93)96-72(4,5)6)66(90)53-23-11-14-29-59(53)84)48-35-41-51(42-36-48)79-64(88)57(27-18-21-45-76)82(70(94)97-73(7,8)9)67(91)54-24-12-15-30-60(54)85/h10-15,22-24,28-42,55-57,61,83-85H,16-21,25-27,43-45,74-76H2,1-9H3,(H,77,86)(H,78,87)(H,79,88)/t55-,56-,57-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate?

tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate has a molecular weight of 1334.58 g/mol, XLogP of 11.52, 27 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate is sourced from PubChem (CID 90818868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).