2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate

C27H40N4O5 — CID 175739260

IUPAC2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate
SMILESCCCCC(NC(=O)[C@@H](CC1CC1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)OC(=O)C1CCNCC1
InChIInChI=1S/C27H40N4O5/c1-2-3-9-22(27(35)36-26(34)20-12-14-29-15-13-20)30-25(33)23(17-19-10-11-19)31-24(32)21(28)16-18-7-5-4-6-8-18/h4-8,19-23,29H,2-3,9-17,28H2,1H3,(H,30,33)(H,31,32)/t21-,22?,23-/m1/s1
InChIKeyNPKDINSBAJUJNR-OJVMETQDSA-N
MW500.64 g/mol
LogP1.59
Rot. Bonds13

About 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate

2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate (PubChem CID 175739260) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate.

Molecular Properties

Compound Name2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate
PubChem CID175739260
Molecular FormulaC27H40N4O5
Molecular Weight500.64 g/mol
Exact Mass500.30
IUPAC Name2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate
SMILESCCCCC(NC(=O)[C@@H](CC1CC1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)OC(=O)C1CCNCC1
InChIInChI=1S/C27H40N4O5/c1-2-3-9-22(27(35)36-26(34)20-12-14-29-15-13-20)30-25(33)23(17-19-10-11-19)31-24(32)21(28)16-18-7-5-4-6-8-18/h4-8,19-23,29H,2-3,9-17,28H2,1H3,(H,30,33)(H,31,32)/t21-,22?,23-/m1/s1
InChIKeyNPKDINSBAJUJNR-OJVMETQDSA-N
XLogP1.59
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4,4,4-trifluorobutanoyl]amino]hexanoyl piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)
CID 175739218
(2S)-2-amino-N-(1-cyclopropylpropan-2-yl)-3-phenylpropanamide
CID 78955758
methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate
CID 175739299
[4,6-diamino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl] piperidine-4-carboxylate;trihydrochloride
CID 175393295
methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)
CID 175739213
2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide
CID 134870183
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
CID 175739279
2-amino-N-octan-2-yl-3-phenylpropanamide
CID 43711429
(2R)-2-amino-N-octan-2-yl-3-phenylpropanamide
CID 78985477
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
CID 175739291

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate?
The IUPAC name of 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate (CID 175739260) is 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate.
What is the SMILES notation for 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate?
The canonical SMILES for 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate is CCCCC(NC(=O)[C@@H](CC1CC1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)OC(=O)C1CCNCC1.
What is the InChIKey of 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate?
The InChIKey is NPKDINSBAJUJNR-OJVMETQDSA-N. The full InChI is InChI=1S/C27H40N4O5/c1-2-3-9-22(27(35)36-26(34)20-12-14-29-15-13-20)30-25(33)23(17-19-10-11-19)31-24(32)21(28)16-18-7-5-4-6-8-18/h4-8,19-23,29H,2-3,9-17,28H2,1H3,(H,30,33)(H,31,32)/t21-,22?,23-/m1/s1.
What are the key properties of 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate?
2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate has a molecular weight of 500.64 g/mol, XLogP of 1.59, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-cyclopropylpropanoyl]amino]hexanoyl piperidine-4-carboxylate is sourced from PubChem (CID 175739260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).