[(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid

C18H28N4O5 — CID 69202969

IUPAC[(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
SMILESCNC(=O)NCCCC[C@H](NC(=O)O)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C18H28N4O5/c1-12(13-8-4-3-5-9-13)21-16(24)15(23)14(22-18(26)27)10-6-7-11-20-17(25)19-2/h3-5,8-9,12,14-15,22-23H,6-7,10-11H2,1-2H3,(H,21,24)(H,26,27)(H2,19,20,25)/t12-,14+,15?/m1/s1
InChIKeyINRAGDRVWHZLMC-JEIKQXNFSA-N
MW380.45 g/mol
LogP0.96
Rot. Bonds10

About [(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid

[(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid (PubChem CID 69202969) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is [(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
PubChem CID69202969
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name[(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
SMILESCNC(=O)NCCCC[C@H](NC(=O)O)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C18H28N4O5/c1-12(13-8-4-3-5-9-13)21-16(24)15(23)14(22-18(26)27)10-6-7-11-20-17(25)19-2/h3-5,8-9,12,14-15,22-23H,6-7,10-11H2,1-2H3,(H,21,24)(H,26,27)(H2,19,20,25)/t12-,14+,15?/m1/s1
InChIKeyINRAGDRVWHZLMC-JEIKQXNFSA-N
XLogP0.96
TPSA139.79 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid with MolForge

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Related Compounds

[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
CID 69203656
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
(2R,3R)-2,3-dihydroxy-N,N'-bis(1-phenylethyl)butanediamide
CID 54419404
(2S)-2-hydroxy-3-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 131853954
[2-hydroxy-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]carbamic acid
CID 90971348
2-pentyl-N,N'-bis(1-phenylethyl)propanediamide
CID 4295925
tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
CID 69237119
2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890
(2S)-2-amino-N-(7-methyloctyl)-2-phenylacetamide
CID 104897653
1-methyl-3-(7-methyloctyl)urea
CID 71899901
(4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 91478895
1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea
CID 94813321

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
The IUPAC name of [(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid (CID 69202969) is [(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
The canonical SMILES for [(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid is CNC(=O)NCCCC[C@H](NC(=O)O)C(O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
The InChIKey is INRAGDRVWHZLMC-JEIKQXNFSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-12(13-8-4-3-5-9-13)21-16(24)15(23)14(22-18(26)27)10-6-7-11-20-17(25)19-2/h3-5,8-9,12,14-15,22-23H,6-7,10-11H2,1-2H3,(H,21,24)(H,26,27)(H2,19,20,25)/t12-,14+,15?/m1/s1.
What are the key properties of [(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
[(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid has a molecular weight of 380.45 g/mol, XLogP of 0.96, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-hydroxy-7-(methylcarbamoylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid is sourced from PubChem (CID 69202969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).