N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide

C29H45N7O8 — CID 138527336

IUPACN-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide
SMILESCC(=O)CCCC(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CONC(=O)CCCCCNC(C)=O)cc1
InChIInChI=1S/C29H45N7O8/c1-20(37)8-6-11-25(39)33-18-27(41)35-24(9-7-17-32-29(30)43)28(42)34-23-14-12-22(13-15-23)19-44-36-26(40)10-4-3-5-16-31-21(2)38/h12-15,24H,3-11,16-19H2,1-2H3,(H,31,38)(H,33,39)(H,34,42)(H,35,41)(H,36,40)(H3,30,32,43)/t24-/m0/s1
InChIKeyCMYUKNMWBWYXIO-DEOSSOPVSA-N
MW619.72 g/mol
LogP0.68
Rot. Bonds22

About N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide

N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide (PubChem CID 138527336) has the molecular formula C29H45N7O8 and a molecular weight of 619.72 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide
PubChem CID138527336
Molecular FormulaC29H45N7O8
Molecular Weight619.72 g/mol
Exact Mass619.33
IUPAC NameN-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide
SMILESCC(=O)CCCC(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CONC(=O)CCCCCNC(C)=O)cc1
InChIInChI=1S/C29H45N7O8/c1-20(37)8-6-11-25(39)33-18-27(41)35-24(9-7-17-32-29(30)43)28(42)34-23-14-12-22(13-15-23)19-44-36-26(40)10-4-3-5-16-31-21(2)38/h12-15,24H,3-11,16-19H2,1-2H3,(H,31,38)(H,33,39)(H,34,42)(H,35,41)(H,36,40)(H3,30,32,43)/t24-/m0/s1
InChIKeyCMYUKNMWBWYXIO-DEOSSOPVSA-N
XLogP0.68
TPSA226.92 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 50.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
CID 168954345
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate
CID 154940487
5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane
CID 154680310
N-[[4-[[2-formamido-5-(methylamino)pentanoyl]amino]phenyl]methoxy]-6-(propanoylamino)hexanamide
CID 166895416
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
[4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate
CID 144791094
[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
(3S)-4-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane
CID 167456090
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl aziridine-1-carboxylate
CID 155453182

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide?
The IUPAC name of N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide (CID 138527336) is N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide.
What is the SMILES notation for N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide?
The canonical SMILES for N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide is CC(=O)CCCC(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CONC(=O)CCCCCNC(C)=O)cc1.
What is the InChIKey of N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide?
The InChIKey is CMYUKNMWBWYXIO-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H45N7O8/c1-20(37)8-6-11-25(39)33-18-27(41)35-24(9-7-17-32-29(30)43)28(42)34-23-14-12-22(13-15-23)19-44-36-26(40)10-4-3-5-16-31-21(2)38/h12-15,24H,3-11,16-19H2,1-2H3,(H,31,38)(H,33,39)(H,34,42)(H,35,41)(H,36,40)(H3,30,32,43)/t24-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide?
N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide has a molecular weight of 619.72 g/mol, XLogP of 0.68, 22 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide is sourced from PubChem (CID 138527336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).