2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide

C19H29N5O4 — CID 139397870

IUPAC2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
SMILESCC(C)[C@H](N)C(=O)/N=C/C(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C19H29N5O4/c1-12(2)16(20)18(27)23-10-14(4-3-9-22-19(21)28)17(26)24-15-7-5-13(11-25)6-8-15/h5-8,10,12,14,16,25H,3-4,9,11,20H2,1-2H3,(H,24,26)(H3,21,22,28)/b23-10+/t14?,16-/m0/s1
InChIKeyUEXKLVXEAPJDJG-NWIGZXPFSA-N
MW391.47 g/mol
LogP0.76
Rot. Bonds10

About 2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide

2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide (PubChem CID 139397870) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
PubChem CID139397870
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
SMILESCC(C)[C@H](N)C(=O)/N=C/C(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C19H29N5O4/c1-12(2)16(20)18(27)23-10-14(4-3-9-22-19(21)28)17(26)24-15-7-5-13(11-25)6-8-15/h5-8,10,12,14,16,25H,3-4,9,11,20H2,1-2H3,(H,24,26)(H3,21,22,28)/b23-10+/t14?,16-/m0/s1
InChIKeyUEXKLVXEAPJDJG-NWIGZXPFSA-N
XLogP0.76
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide
CID 139378977
(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 163393126
(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide
CID 170009615
(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 157276797
2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 160657503
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
CID 143394050
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate
CID 90070627
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 142463880
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide?
The IUPAC name of 2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide (CID 139397870) is 2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide.
What is the SMILES notation for 2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide?
The canonical SMILES for 2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide is CC(C)[C@H](N)C(=O)/N=C/C(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of 2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide?
The InChIKey is UEXKLVXEAPJDJG-NWIGZXPFSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-12(2)16(20)18(27)23-10-14(4-3-9-22-19(21)28)17(26)24-15-7-5-13(11-25)6-8-15/h5-8,10,12,14,16,25H,3-4,9,11,20H2,1-2H3,(H,24,26)(H3,21,22,28)/b23-10+/t14?,16-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide?
2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide has a molecular weight of 391.47 g/mol, XLogP of 0.76, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide is sourced from PubChem (CID 139397870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).