N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide

C24H37N5O6 — CID 168954345

IUPACN-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
SMILESCC(=O)CCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C24H37N5O6/c1-17(31)7-4-2-3-5-9-21(32)27-15-22(33)29-20(8-6-14-26-24(25)35)23(34)28-19-12-10-18(16-30)11-13-19/h10-13,20,30H,2-9,14-16H2,1H3,(H,27,32)(H,28,34)(H,29,33)(H3,25,26,35)
InChIKeyUSVHSBMXMXRNKO-UHFFFAOYSA-N
MW491.59 g/mol
LogP1.10
Rot. Bonds17

About N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide

N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide (PubChem CID 168954345) has the molecular formula C24H37N5O6 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide.

Molecular Properties

Compound NameN-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
PubChem CID168954345
Molecular FormulaC24H37N5O6
Molecular Weight491.59 g/mol
Exact Mass491.27
IUPAC NameN-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
SMILESCC(=O)CCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C24H37N5O6/c1-17(31)7-4-2-3-5-9-21(32)27-15-22(33)29-20(8-6-14-26-24(25)35)23(34)28-19-12-10-18(16-30)11-13-19/h10-13,20,30H,2-9,14-16H2,1H3,(H,27,32)(H,28,34)(H,29,33)(H3,25,26,35)
InChIKeyUSVHSBMXMXRNKO-UHFFFAOYSA-N
XLogP1.10
TPSA179.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 51.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide
CID 138527336
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327
(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 163393126
(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 142463880
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate
CID 154940487
6-amino-N-[2-[[(Z,3S)-2-amino-1-[[(2S)-5-hydrazinyl-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methylpent-1-en-3-yl]amino]-2-oxoethyl]hexanamide
CID 118184237
(2S)-2-[[(2S)-2-(5-azidopentanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 167506258
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
5-[[4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]pentanoic acid;propane
CID 154680310
[(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-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate
CID 144791094

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide?
The IUPAC name of N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide (CID 168954345) is N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide.
What is the SMILES notation for N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide?
The canonical SMILES for N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide is CC(=O)CCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide?
The InChIKey is USVHSBMXMXRNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O6/c1-17(31)7-4-2-3-5-9-21(32)27-15-22(33)29-20(8-6-14-26-24(25)35)23(34)28-19-12-10-18(16-30)11-13-19/h10-13,20,30H,2-9,14-16H2,1H3,(H,27,32)(H,28,34)(H,29,33)(H3,25,26,35).
What are the key properties of N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide?
N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide has a molecular weight of 491.59 g/mol, XLogP of 1.10, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide is sourced from PubChem (CID 168954345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).