[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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

C62H83ClN10O13 — CID 139394823

IUPAC[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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
SMILESCCC(CO)OC(COC(=O)NCCC(=O)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCN(C(=O)c2ccc(C)cc2)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1)C(C)C)OC(C)C
InChIInChI=1S/C62H83ClN10O13/c1-9-47(35-74)86-52(85-40(6)7)37-84-62(82)67-31-28-51(75)71-53(38(2)3)57(77)70-49(17-13-29-65-60(64)80)56(76)68-46-25-20-43(21-26-46)36-83-61(81)66-30-14-32-72(58(78)44-22-18-41(8)19-23-44)54(39(4)5)55-69-50-33-45(63)24-27-48(50)59(79)73(55)34-42-15-11-10-12-16-42/h10-12,15-16,18-27,33,38-40,47,49,52-54,74H,9,13-14,17,28-32,34-37H2,1-8H3,(H,66,81)(H,67,82)(H,68,76)(H,70,77)(H,71,75)(H3,64,65,80)/t47?,49-,52?,53-,54-/m1/s1
InChIKeyZKHWYZBAGRJSKR-XQGOAOOGSA-N
MW1211.86 g/mol
LogP7.23
Rot. Bonds33

About [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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 139394823) has the molecular formula C62H83ClN10O13 and a molecular weight of 1211.86 g/mol. Its IUPAC name is [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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 CID139394823
Molecular FormulaC62H83ClN10O13
Molecular Weight1211.86 g/mol
Exact Mass1210.58
IUPAC Name[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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
SMILESCCC(CO)OC(COC(=O)NCCC(=O)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCN(C(=O)c2ccc(C)cc2)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1)C(C)C)OC(C)C
InChIInChI=1S/C62H83ClN10O13/c1-9-47(35-74)86-52(85-40(6)7)37-84-62(82)67-31-28-51(75)71-53(38(2)3)57(77)70-49(17-13-29-65-60(64)80)56(76)68-46-25-20-43(21-26-46)36-83-61(81)66-30-14-32-72(58(78)44-22-18-41(8)19-23-44)54(39(4)5)55-69-50-33-45(63)24-27-48(50)59(79)73(55)34-42-15-11-10-12-16-42/h10-12,15-16,18-27,33,38-40,47,49,52-54,74H,9,13-14,17,28-32,34-37H2,1-8H3,(H,66,81)(H,67,82)(H,68,76)(H,70,77)(H,71,75)(H3,64,65,80)/t47?,49-,52?,53-,54-/m1/s1
InChIKeyZKHWYZBAGRJSKR-XQGOAOOGSA-N
XLogP7.23
TPSA312.97 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001211.86
LogP ≤ 57.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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 with MolForge

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Related Compounds

[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]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;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
CID 158178288
[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
[4-[[(2R)-5-(carbamoylamino)-2-[[2-[3-[[2-(1-hydroxy-3-methylbutan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 139375876
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 10229801
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate
CID 123263054
[(2S)-6-amino-1-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxohexan-2-yl]carbamic acid
CID 174212504
(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 142463880
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(methylamino)ethyl]carbamate
CID 126701216
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate
CID 123743192
4-[[(2S)-1-[[(2S)-1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 172699236

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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 139394823) is [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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 CCC(CO)OC(COC(=O)NCCC(=O)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCN(C(=O)c2ccc(C)cc2)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1)C(C)C)OC(C)C.
What is the InChIKey of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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 ZKHWYZBAGRJSKR-XQGOAOOGSA-N. The full InChI is InChI=1S/C62H83ClN10O13/c1-9-47(35-74)86-52(85-40(6)7)37-84-62(82)67-31-28-51(75)71-53(38(2)3)57(77)70-49(17-13-29-65-60(64)80)56(76)68-46-25-20-43(21-26-46)36-83-61(81)66-30-14-32-72(58(78)44-22-18-41(8)19-23-44)54(39(4)5)55-69-50-33-45(63)24-27-48(50)59(79)73(55)34-42-15-11-10-12-16-42/h10-12,15-16,18-27,33,38-40,47,49,52-54,74H,9,13-14,17,28-32,34-37H2,1-8H3,(H,66,81)(H,67,82)(H,68,76)(H,70,77)(H,71,75)(H3,64,65,80)/t47?,49-,52?,53-,54-/m1/s1.
What are the key properties of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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 1211.86 g/mol, XLogP of 7.23, 33 rotatable bonds, 8 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-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethoxy]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 139394823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).