(2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide

C21H36N4O2 — CID 67564964

IUPAC(2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide
SMILESCC(C)CCNCCC[C@H](NC(=O)CN)C(=O)NCCCc1ccccc1
InChIInChI=1S/C21H36N4O2/c1-17(2)12-15-23-13-7-11-19(25-20(26)16-22)21(27)24-14-6-10-18-8-4-3-5-9-18/h3-5,8-9,17,19,23H,6-7,10-16,22H2,1-2H3,(H,24,27)(H,25,26)/t19-/m0/s1
InChIKeyKVMTXTGQPVAIQB-IBGZPJMESA-N
MW376.55 g/mol
LogP1.59
Rot. Bonds14

About (2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide

(2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide (PubChem CID 67564964) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide
PubChem CID67564964
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide
SMILESCC(C)CCNCCC[C@H](NC(=O)CN)C(=O)NCCCc1ccccc1
InChIInChI=1S/C21H36N4O2/c1-17(2)12-15-23-13-7-11-19(25-20(26)16-22)21(27)24-14-6-10-18-8-4-3-5-9-18/h3-5,8-9,17,19,23H,6-7,10-16,22H2,1-2H3,(H,24,27)(H,25,26)/t19-/m0/s1
InChIKeyKVMTXTGQPVAIQB-IBGZPJMESA-N
XLogP1.59
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide (CID 67564964) is (2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide is CC(C)CCNCCC[C@H](NC(=O)CN)C(=O)NCCCc1ccccc1.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide?
The InChIKey is KVMTXTGQPVAIQB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H36N4O2/c1-17(2)12-15-23-13-7-11-19(25-20(26)16-22)21(27)24-14-6-10-18-8-4-3-5-9-18/h3-5,8-9,17,19,23H,6-7,10-16,22H2,1-2H3,(H,24,27)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide?
(2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide has a molecular weight of 376.55 g/mol, XLogP of 1.59, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-5-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide is sourced from PubChem (CID 67564964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).