(3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid

C21H36N4O5 — CID 10862803

IUPAC(3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)C(=O)O
InChIInChI=1S/C21H36N4O5/c22-11-5-4-9-16(18(26)21(29)30)24-19(27)17-10-6-12-25(17)20(28)15(23)13-14-7-2-1-3-8-14/h14-17H,1-13,22-23H2,(H,24,27)(H,29,30)/t15-,16+,17+/m1/s1
InChIKeySDIXDSUGDXKMNQ-IKGGRYGDSA-N
MW424.54 g/mol
LogP0.54
Rot. Bonds11

About (3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid

(3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid (PubChem CID 10862803) has the molecular formula C21H36N4O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is (3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid.

Molecular Properties

Compound Name(3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid
PubChem CID10862803
Molecular FormulaC21H36N4O5
Molecular Weight424.54 g/mol
Exact Mass424.27
IUPAC Name(3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)C(=O)O
InChIInChI=1S/C21H36N4O5/c22-11-5-4-9-16(18(26)21(29)30)24-19(27)17-10-6-12-25(17)20(28)15(23)13-14-7-2-1-3-8-14/h14-17H,1-13,22-23H2,(H,24,27)(H,29,30)/t15-,16+,17+/m1/s1
InChIKeySDIXDSUGDXKMNQ-IKGGRYGDSA-N
XLogP0.54
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The IUPAC name of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid (CID 10862803) is (3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid.
What is the SMILES notation for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The canonical SMILES for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)C(=O)O.
What is the InChIKey of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid?
The InChIKey is SDIXDSUGDXKMNQ-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H36N4O5/c22-11-5-4-9-16(18(26)21(29)30)24-19(27)17-10-6-12-25(17)20(28)15(23)13-14-7-2-1-3-8-14/h14-17H,1-13,22-23H2,(H,24,27)(H,29,30)/t15-,16+,17+/m1/s1.
What are the key properties of (3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid?
(3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid has a molecular weight of 424.54 g/mol, XLogP of 0.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-3-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-oxoheptanoic acid is sourced from PubChem (CID 10862803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).