(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide

C17H27N5O4 — CID 139378977

IUPAC(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NC(CCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C17H27N5O4/c1-10(2)14(18)16(25)22-13(7-8-20-17(19)26)15(24)21-12-5-3-11(9-23)4-6-12/h3-6,10,13-14,23H,7-9,18H2,1-2H3,(H,21,24)(H,22,25)(H3,19,20,26)/t13?,14-/m0/s1
InChIKeyRRAWGGPFULYYBO-KZUDCZAMSA-N
MW365.43 g/mol
LogP-0.36
Rot. Bonds9

About (2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide (PubChem CID 139378977) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide
PubChem CID139378977
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NC(CCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C17H27N5O4/c1-10(2)14(18)16(25)22-13(7-8-20-17(19)26)15(24)21-12-5-3-11(9-23)4-6-12/h3-6,10,13-14,23H,7-9,18H2,1-2H3,(H,21,24)(H,22,25)(H3,19,20,26)/t13?,14-/m0/s1
InChIKeyRRAWGGPFULYYBO-KZUDCZAMSA-N
XLogP-0.36
TPSA159.57 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 163393126
[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
(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
3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 129195686
2-[[(2S)-2-amino-3-methylbutanoyl]iminomethyl]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 139397870
(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 (2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide (CID 139378977) is (2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NC(CCNC(N)=O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide?
The InChIKey is RRAWGGPFULYYBO-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-10(2)14(18)16(25)22-13(7-8-20-17(19)26)15(24)21-12-5-3-11(9-23)4-6-12/h3-6,10,13-14,23H,7-9,18H2,1-2H3,(H,21,24)(H,22,25)(H3,19,20,26)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide has a molecular weight of 365.43 g/mol, XLogP of -0.36, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 139378977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).