[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate

C65H89ClN10O13 — CID 134534888

About [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate

[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate (PubChem CID 134534888) has the molecular formula C65H89ClN10O13 and a molecular weight of 1253.94 g/mol. Its IUPAC name is [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
• PubChem CID: 134534888
• Molecular Formula: C65H89ClN10O13
• Molecular Weight: 1253.94 g/mol
• Exact Mass: 1252.63
• IUPAC Name: [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
• SMILES: Cc1ccc(C(=O)N(CCCNC(=O)OCc2ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCNC(=O)OCC(O)OC(CO)CC(C)(C)CC(C)C)C(C)C)cc2)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C65H89ClN10O13/c1-40(2)34-65(8,9)35-49(37-77)89-54(79)39-88-64(86)70-31-28-53(78)74-55(41(3)4)59(81)73-51(17-13-29-68-62(67)84)58(80)71-48-25-20-45(21-26-48)38-87-63(85)69-30-14-32-75(60(82)46-22-18-43(7)19-23-46)56(42(5)6)57-72-52-33-47(66)24-27-50(52)61(83)76(57)36-44-15-11-10-12-16-44/h10-12,15-16,18-27,33,40-42,49,51,54-56,77,79H,13-14,17,28-32,34-39H2,1-9H3,(H,69,85)(H,70,86)(H,71,80)(H,73,81)(H,74,78)(H3,67,68,84)/t49?,51-,54?,55-,56-/m1/s1
• InChIKey: CLMUDECXGKUJJQ-XBKOUFGJSA-N
• XLogP: 7.85
• TPSA: 323.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1253.94
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate?

The IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate (CID 134534888) is [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate.

What is the SMILES notation for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate?

The canonical SMILES for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate is Cc1ccc(C(=O)N(CCCNC(=O)OCc2ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCNC(=O)OCC(O)OC(CO)CC(C)(C)CC(C)C)C(C)C)cc2)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1.

What is the InChIKey of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate?

The InChIKey is CLMUDECXGKUJJQ-XBKOUFGJSA-N. The full InChI is InChI=1S/C65H89ClN10O13/c1-40(2)34-65(8,9)35-49(37-77)89-54(79)39-88-64(86)70-31-28-53(78)74-55(41(3)4)59(81)73-51(17-13-29-68-62(67)84)58(80)71-48-25-20-45(21-26-48)38-87-63(85)69-30-14-32-75(60(82)46-22-18-43(7)19-23-46)56(42(5)6)57-72-52-33-47(66)24-27-50(52)61(83)76(57)36-44-15-11-10-12-16-44/h10-12,15-16,18-27,33,40-42,49,51,54-56,77,79H,13-14,17,28-32,34-39H2,1-9H3,(H,69,85)(H,70,86)(H,71,80)(H,73,81)(H,74,78)(H3,67,68,84)/t49?,51-,54?,55-,56-/m1/s1.

What are the key properties of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate?

[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate has a molecular weight of 1253.94 g/mol, XLogP of 7.85, 34 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 134534888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).