(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide

C19H31N5O4 — CID 170009615

IUPAC(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)CC(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C19H31N5O4/c1-12(2)17(20)18(27)24-15(4-3-9-22-19(21)28)10-16(26)23-14-7-5-13(11-25)6-8-14/h5-8,12,15,17,25H,3-4,9-11,20H2,1-2H3,(H,23,26)(H,24,27)(H3,21,22,28)/t15-,17-/m0/s1
InChIKeyUMNOSPGMCMCJBG-RDJZCZTQSA-N
MW393.49 g/mol
LogP0.42
Rot. Bonds11

About (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide

(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide (PubChem CID 170009615) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide
PubChem CID170009615
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC Name(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)CC(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C19H31N5O4/c1-12(2)17(20)18(27)24-15(4-3-9-22-19(21)28)10-16(26)23-14-7-5-13(11-25)6-8-14/h5-8,12,15,17,25H,3-4,9-11,20H2,1-2H3,(H,23,26)(H,24,27)(H3,21,22,28)/t15-,17-/m0/s1
InChIKeyUMNOSPGMCMCJBG-RDJZCZTQSA-N
XLogP0.42
TPSA159.57 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide
CID 139378977
2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 160657503
(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 157276797
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
CID 143394050
2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 139397870
(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 163393126
[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327
[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
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 129195686
(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 142463880

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide?
The IUPAC name of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide (CID 170009615) is (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide.
What is the SMILES notation for (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide?
The canonical SMILES for (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide is CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)CC(=O)Nc1ccc(CO)cc1.
What is the InChIKey of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide?
The InChIKey is UMNOSPGMCMCJBG-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-12(2)17(20)18(27)24-15(4-3-9-22-19(21)28)10-16(26)23-14-7-5-13(11-25)6-8-14/h5-8,12,15,17,25H,3-4,9-11,20H2,1-2H3,(H,23,26)(H,24,27)(H3,21,22,28)/t15-,17-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide?
(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide has a molecular weight of 393.49 g/mol, XLogP of 0.42, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide is sourced from PubChem (CID 170009615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).