[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

C64H87ClN10O13 — CID 139375876

IUPAC[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
SMILESCc1ccc(C(=O)N(CCCNC(=O)OCc2ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCNC(=O)OCC(OC(CO)C(C)C)OC(C)(C)C)C(C)C)cc2)C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C64H87ClN10O13/c1-39(2)51(36-76)87-53(88-64(8,9)10)38-86-63(84)69-32-29-52(77)73-54(40(3)4)58(79)72-49(18-14-30-67-61(66)82)57(78)70-47-26-21-44(22-27-47)37-85-62(83)68-31-15-33-74(59(80)45-23-19-42(7)20-24-45)55(41(5)6)56-71-50-34-46(65)25-28-48(50)60(81)75(56)35-43-16-12-11-13-17-43/h11-13,16-17,19-28,34,39-41,49,51,53-55,76H,14-15,18,29-33,35-38H2,1-10H3,(H,68,83)(H,69,84)(H,70,78)(H,72,79)(H,73,77)(H3,66,67,82)/t49-,51?,53?,54?,55?/m1/s1
InChIKeyNWAZOOOXCQKEIV-HHGGSVPKSA-N
MW1239.91 g/mol
LogP7.87
Rot. Bonds32

About [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

[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 (PubChem CID 139375876) has the molecular formula C64H87ClN10O13 and a molecular weight of 1239.91 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID139375876
Molecular FormulaC64H87ClN10O13
Molecular Weight1239.91 g/mol
Exact Mass1238.61
IUPAC Name[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
SMILESCc1ccc(C(=O)N(CCCNC(=O)OCc2ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCNC(=O)OCC(OC(CO)C(C)C)OC(C)(C)C)C(C)C)cc2)C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C64H87ClN10O13/c1-39(2)51(36-76)87-53(88-64(8,9)10)38-86-63(84)69-32-29-52(77)73-54(40(3)4)58(79)72-49(18-14-30-67-61(66)82)57(78)70-47-26-21-44(22-27-47)37-85-62(83)68-31-15-33-74(59(80)45-23-19-42(7)20-24-45)55(41(5)6)56-71-50-34-46(65)25-28-48(50)60(81)75(56)35-43-16-12-11-13-17-43/h11-13,16-17,19-28,34,39-41,49,51,53-55,76H,14-15,18,29-33,35-38H2,1-10H3,(H,68,83)(H,69,84)(H,70,78)(H,72,79)(H,73,77)(H3,66,67,82)/t49-,51?,53?,54?,55?/m1/s1
InChIKeyNWAZOOOXCQKEIV-HHGGSVPKSA-N
XLogP7.87
TPSA312.97 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001239.91
LogP ≤ 57.87
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-[[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 with MolForge

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Related Compounds

[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
[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-[[(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-[[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
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-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(methylamino)ethyl]carbamate
CID 126701216
tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 58378181
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
benzyl 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 166868770
[(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
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(C(=O)N(CCCNC(=O)OCc2ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCNC(=O)OCC(OC(CO)C(C)C)OC(C)(C)C)C(C)C)cc2)C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of [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?
The InChIKey is NWAZOOOXCQKEIV-HHGGSVPKSA-N. The full InChI is InChI=1S/C64H87ClN10O13/c1-39(2)51(36-76)87-53(88-64(8,9)10)38-86-63(84)69-32-29-52(77)73-54(40(3)4)58(79)72-49(18-14-30-67-61(66)82)57(78)70-47-26-21-44(22-27-47)37-85-62(83)68-31-15-33-74(59(80)45-23-19-42(7)20-24-45)55(41(5)6)56-71-50-34-46(65)25-28-48(50)60(81)75(56)35-43-16-12-11-13-17-43/h11-13,16-17,19-28,34,39-41,49,51,53-55,76H,14-15,18,29-33,35-38H2,1-10H3,(H,68,83)(H,69,84)(H,70,78)(H,72,79)(H,73,77)(H3,66,67,82)/t49-,51?,53?,54?,55?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1239.91 g/mol, XLogP of 7.87, 32 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-[[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 is sourced from PubChem (CID 139375876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).