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

C18H27N5O4 — CID 163393126

IUPAC(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
SMILESC=C(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C18H27N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)27)16(25)22-13-7-5-12(10-24)6-8-13/h5-8,14-15,24H,1,3-4,9-10,19H2,2H3,(H,22,25)(H,23,26)(H3,20,21,27)/t14-,15-/m0/s1
InChIKeyJQKRWJGEIKJWFP-GJZGRUSLSA-N
MW377.45 g/mol
LogP-0.05
Rot. Bonds10

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

(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide (PubChem CID 163393126) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
PubChem CID163393126
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Name(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
SMILESC=C(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C18H27N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)27)16(25)22-13-7-5-12(10-24)6-8-13/h5-8,14-15,24H,1,3-4,9-10,19H2,2H3,(H,22,25)(H,23,26)(H3,20,21,27)/t14-,15-/m0/s1
InChIKeyJQKRWJGEIKJWFP-GJZGRUSLSA-N
XLogP-0.05
TPSA159.57 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 5-0.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327
(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide
CID 139378977
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
[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
N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
CID 168954345
[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
2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 139397870
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide (CID 163393126) is (2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide is C=C(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide?
The InChIKey is JQKRWJGEIKJWFP-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)27)16(25)22-13-7-5-12(10-24)6-8-13/h5-8,14-15,24H,1,3-4,9-10,19H2,2H3,(H,22,25)(H,23,26)(H3,20,21,27)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide?
(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide has a molecular weight of 377.45 g/mol, XLogP of -0.05, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide is sourced from PubChem (CID 163393126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).