[(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid

C21H31N3O5 — CID 68810126

IUPAC[(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)O)C(=O)N[C@H](C(O)C(=O)NC1CC1)C(C)c1ccccc1
InChIInChI=1S/C21H31N3O5/c1-12(2)11-16(23-21(28)29)19(26)24-17(13(3)14-7-5-4-6-8-14)18(25)20(27)22-15-9-10-15/h4-8,12-13,15-18,23,25H,9-11H2,1-3H3,(H,22,27)(H,24,26)(H,28,29)/t13?,16-,17-,18?/m0/s1
InChIKeyKHGAHXTYMFSALB-KHCOKFHASA-N
MW405.50 g/mol
LogP1.60
Rot. Bonds10

About [(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid

[(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 68810126) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID68810126
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name[(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)O)C(=O)N[C@H](C(O)C(=O)NC1CC1)C(C)c1ccccc1
InChIInChI=1S/C21H31N3O5/c1-12(2)11-16(23-21(28)29)19(26)24-17(13(3)14-7-5-4-6-8-14)18(25)20(27)22-15-9-10-15/h4-8,12-13,15-18,23,25H,9-11H2,1-3H3,(H,22,27)(H,24,26)(H,28,29)/t13?,16-,17-,18?/m0/s1
InChIKeyKHGAHXTYMFSALB-KHCOKFHASA-N
XLogP1.60
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91034805
2-methoxyethyl N-[(2S)-1-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 69028175
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175379734
(2R)-N-cyclopropyl-2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-phenylacetamide
CID 8646021
N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide
CID 166784852
(3S)-3-acetamido-N-cyclopropyl-3-phenylpropanamide
CID 9165607
4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]cyclohexane-1-carboxamide
CID 7064725
N-cyclohexyl-1-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]cyclobutane-1-carboxamide
CID 70679914
1-cyclopropyl-3-(1-phenylethyl)urea
CID 42924486
(2S)-N-cyclopropyl-2-methoxy-2-phenylacetamide
CID 958449
(3S)-N-cyclopentyl-3-phenylbutanamide
CID 697485
cis-(1S,3R)-3-[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 120676661

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (CID 68810126) is [(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is CC(C)C[C@H](NC(=O)O)C(=O)N[C@H](C(O)C(=O)NC1CC1)C(C)c1ccccc1.
What is the InChIKey of [(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is KHGAHXTYMFSALB-KHCOKFHASA-N. The full InChI is InChI=1S/C21H31N3O5/c1-12(2)11-16(23-21(28)29)19(26)24-17(13(3)14-7-5-4-6-8-14)18(25)20(27)22-15-9-10-15/h4-8,12-13,15-18,23,25H,9-11H2,1-3H3,(H,22,27)(H,24,26)(H,28,29)/t13?,16-,17-,18?/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
[(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 405.50 g/mol, XLogP of 1.60, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 68810126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).