(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide

C19H30N4O4 — CID 157276797

IUPAC(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NC(CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C19H30N4O4/c1-12(2)17(20)18(26)23-15(4-3-9-22-19(21)27)16(25)10-13-5-7-14(11-24)8-6-13/h5-8,12,15,17,24H,3-4,9-11,20H2,1-2H3,(H,23,26)(H3,21,22,27)/t15?,17-/m0/s1
InChIKeyMBPYZDAVXITEQT-LWKPJOBUSA-N
MW378.47 g/mol
LogP0.21
Rot. Bonds11

About (2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide

(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide (PubChem CID 157276797) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
PubChem CID157276797
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NC(CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C19H30N4O4/c1-12(2)17(20)18(26)23-15(4-3-9-22-19(21)27)16(25)10-13-5-7-14(11-24)8-6-13/h5-8,12,15,17,24H,3-4,9-11,20H2,1-2H3,(H,23,26)(H3,21,22,27)/t15?,17-/m0/s1
InChIKeyMBPYZDAVXITEQT-LWKPJOBUSA-N
XLogP0.21
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 160657503
(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide
CID 139378977
(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide
CID 170009615
(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 163393126
[4-[(3R)-6-(carbamoylamino)-2-oxo-3-[[(2R)-2-propan-2-ylpentanoyl]amino]hexyl]phenyl]methyl acetate
CID 161120355
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate
CID 90070627
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
CID 143394050
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
CID 123529053
(2S)-2-amino-N-[(2R)-5-(carbamoylamino)pentan-2-yl]-3-methylbutanamide
CID 176948747
(2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide
CID 70143672
5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid
CID 167525362

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide (CID 157276797) is (2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NC(CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1.
What is the InChIKey of (2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide?
The InChIKey is MBPYZDAVXITEQT-LWKPJOBUSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-12(2)17(20)18(26)23-15(4-3-9-22-19(21)27)16(25)10-13-5-7-14(11-24)8-6-13/h5-8,12,15,17,24H,3-4,9-11,20H2,1-2H3,(H,23,26)(H3,21,22,27)/t15?,17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide?
(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide has a molecular weight of 378.47 g/mol, XLogP of 0.21, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide is sourced from PubChem (CID 157276797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).