(2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide

C30H46N4O5 — CID 173232881

IUPAC(2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
SMILESCC(C)CC(C(=O)NN(C(=O)[C@@H](C)N)C1CCCC1)C(CC=Cc1ccccc1)C(=O)NOC1CCCCO1
InChIInChI=1S/C30H46N4O5/c1-21(2)20-26(28(35)32-34(30(37)22(3)31)24-15-7-8-16-24)25(17-11-14-23-12-5-4-6-13-23)29(36)33-39-27-18-9-10-19-38-27/h4-6,11-14,21-22,24-27H,7-10,15-20,31H2,1-3H3,(H,32,35)(H,33,36)/t22-,25?,26?,27?/m1/s1
InChIKeySYVAXQRNNCSSQU-VUJBHTJXSA-N
MW542.72 g/mol
LogP4.09
Rot. Bonds12

About (2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide

(2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide (PubChem CID 173232881) has the molecular formula C30H46N4O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is (2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide.

Molecular Properties

Compound Name(2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
PubChem CID173232881
Molecular FormulaC30H46N4O5
Molecular Weight542.72 g/mol
Exact Mass542.35
IUPAC Name(2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
SMILESCC(C)CC(C(=O)NN(C(=O)[C@@H](C)N)C1CCCC1)C(CC=Cc1ccccc1)C(=O)NOC1CCCCO1
InChIInChI=1S/C30H46N4O5/c1-21(2)20-26(28(35)32-34(30(37)22(3)31)24-15-7-8-16-24)25(17-11-14-23-12-5-4-6-13-23)29(36)33-39-27-18-9-10-19-38-27/h4-6,11-14,21-22,24-27H,7-10,15-20,31H2,1-3H3,(H,32,35)(H,33,36)/t22-,25?,26?,27?/m1/s1
InChIKeySYVAXQRNNCSSQU-VUJBHTJXSA-N
XLogP4.09
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?
The IUPAC name of (2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide (CID 173232881) is (2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide.
What is the SMILES notation for (2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?
The canonical SMILES for (2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide is CC(C)CC(C(=O)NN(C(=O)[C@@H](C)N)C1CCCC1)C(CC=Cc1ccccc1)C(=O)NOC1CCCCO1.
What is the InChIKey of (2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?
The InChIKey is SYVAXQRNNCSSQU-VUJBHTJXSA-N. The full InChI is InChI=1S/C30H46N4O5/c1-21(2)20-26(28(35)32-34(30(37)22(3)31)24-15-7-8-16-24)25(17-11-14-23-12-5-4-6-13-23)29(36)33-39-27-18-9-10-19-38-27/h4-6,11-14,21-22,24-27H,7-10,15-20,31H2,1-3H3,(H,32,35)(H,33,36)/t22-,25?,26?,27?/m1/s1.
What are the key properties of (2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?
(2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide has a molecular weight of 542.72 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide is sourced from PubChem (CID 173232881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).