[4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate

C38H61N7O8 — CID 144918021

IUPAC[4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCCCCCCC(=O)N[C@H](C(=O)/N=C(\CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(C)=O)C(C)C)C(C)C)cc1)C(C)C
InChIInChI=1S/C38H61N7O8/c1-10-11-12-13-16-30(47)43-32(24(4)5)35(49)42-29(15-14-21-40-37(39)51)34(48)41-28-19-17-27(18-20-28)22-53-38(52)45(9)33(25(6)7)36(50)44-31(23(2)3)26(8)46/h17-20,23-25,31-33H,10-16,21-22H2,1-9H3,(H,41,48)(H,43,47)(H,44,50)(H3,39,40,51)/b42-29+/t31-,32-,33-/m0/s1
InChIKeyPKKOAWLPQZTQHJ-STGOMENTSA-N
MW743.95 g/mol
LogP4.48
Rot. Bonds22

About [4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate

[4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 144918021) has the molecular formula C38H61N7O8 and a molecular weight of 743.95 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID144918021
Molecular FormulaC38H61N7O8
Molecular Weight743.95 g/mol
Exact Mass743.46
IUPAC Name[4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCCCCCCC(=O)N[C@H](C(=O)/N=C(\CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(C)=O)C(C)C)C(C)C)cc1)C(C)C
InChIInChI=1S/C38H61N7O8/c1-10-11-12-13-16-30(47)43-32(24(4)5)35(49)42-29(15-14-21-40-37(39)51)34(48)41-28-19-17-27(18-20-28)22-53-38(52)45(9)33(25(6)7)36(50)44-31(23(2)3)26(8)46/h17-20,23-25,31-33H,10-16,21-22H2,1-9H3,(H,41,48)(H,43,47)(H,44,50)(H3,39,40,51)/b42-29+/t31-,32-,33-/m0/s1
InChIKeyPKKOAWLPQZTQHJ-STGOMENTSA-N
XLogP4.48
TPSA218.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.95
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 155467640
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 89196386
[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate
CID 138527297
[4-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 167189463
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pent-2-enoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate
CID 142321684
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate
CID 123780695
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
[4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate
CID 155188109
[4-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
[4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate
CID 123229793
[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 135219510

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate (CID 144918021) is [4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate is CCCCCCC(=O)N[C@H](C(=O)/N=C(\CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(C)=O)C(C)C)C(C)C)cc1)C(C)C.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is PKKOAWLPQZTQHJ-STGOMENTSA-N. The full InChI is InChI=1S/C38H61N7O8/c1-10-11-12-13-16-30(47)43-32(24(4)5)35(49)42-29(15-14-21-40-37(39)51)34(48)41-28-19-17-27(18-20-28)22-53-38(52)45(9)33(25(6)7)36(50)44-31(23(2)3)26(8)46/h17-20,23-25,31-33H,10-16,21-22H2,1-9H3,(H,41,48)(H,43,47)(H,44,50)(H3,39,40,51)/b42-29+/t31-,32-,33-/m0/s1.
What are the key properties of [4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?
[4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 743.95 g/mol, XLogP of 4.48, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[(2S)-2-(heptanoylamino)-3-methylbutanoyl]iminopentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144918021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).