[4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate

C32H50N6O8 — CID 144791094

IUPAC[4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate
SMILESCCC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCCN(C)C(=O)CC(C=O)C(C)C)cc1
InChIInChI=1S/C32H50N6O8/c1-5-30(43)46-21-23-12-14-25(15-13-23)36-31(44)26(10-9-16-34-32(33)45)37-28(41)19-35-27(40)11-7-6-8-17-38(4)29(42)18-24(20-39)22(2)3/h12-15,20,22,24,26H,5-11,16-19,21H2,1-4H3,(H,35,40)(H,36,44)(H,37,41)(H3,33,34,45)
InChIKeyQHZCRYPUIVUDEZ-UHFFFAOYSA-N
MW646.79 g/mol
LogP2.01
Rot. Bonds22

About [4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate

[4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate (PubChem CID 144791094) has the molecular formula C32H50N6O8 and a molecular weight of 646.79 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate
PubChem CID144791094
Molecular FormulaC32H50N6O8
Molecular Weight646.79 g/mol
Exact Mass646.37
IUPAC Name[4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate
SMILESCCC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCCN(C)C(=O)CC(C=O)C(C)C)cc1
InChIInChI=1S/C32H50N6O8/c1-5-30(43)46-21-23-12-14-25(15-13-23)36-31(44)26(10-9-16-34-32(33)45)37-28(41)19-35-27(40)11-7-6-8-17-38(4)29(42)18-24(20-39)22(2)3/h12-15,20,22,24,26H,5-11,16-19,21H2,1-4H3,(H,35,40)(H,36,44)(H,37,41)(H3,33,34,45)
InChIKeyQHZCRYPUIVUDEZ-UHFFFAOYSA-N
XLogP2.01
TPSA206.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.79
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate with MolForge

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Related Compounds

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate
CID 154940487
N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
CID 168954345
N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide
CID 138527336
[4-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane
CID 154680310
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
[4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane
CID 176693384
[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide
CID 170595677
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl methylsulfanylformate
CID 170203087
CID 174022503
CID 174022503
ethyl 7-[[(2S)-1-[[(2S)-1-[4-(bromomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
CID 135339909

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate (CID 144791094) is [4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate is CCC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCCN(C)C(=O)CC(C=O)C(C)C)cc1.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate?
The InChIKey is QHZCRYPUIVUDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N6O8/c1-5-30(43)46-21-23-12-14-25(15-13-23)36-31(44)26(10-9-16-34-32(33)45)37-28(41)19-35-27(40)11-7-6-8-17-38(4)29(42)18-24(20-39)22(2)3/h12-15,20,22,24,26H,5-11,16-19,21H2,1-4H3,(H,35,40)(H,36,44)(H,37,41)(H3,33,34,45).
What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate?
[4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate has a molecular weight of 646.79 g/mol, XLogP of 2.01, 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-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate is sourced from PubChem (CID 144791094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).