(2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride

C17H30ClN3O4 — CID 44663757

IUPAC(2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride
SMILESCC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2)CC1)C(=O)O.Cl
InChIInChI=1S/C17H29N3O4.ClH/c1-11(2)10-14(17(23)24)19-15(21)12-5-8-20(9-6-12)16(22)13-4-3-7-18-13;/h11-14,18H,3-10H2,1-2H3,(H,19,21)(H,23,24);1H/t13-,14-;/m0./s1
InChIKeyJINNFCWQBGKGLC-IODNYQNNSA-N
MW375.90 g/mol
LogP1.01
Rot. Bonds6

About (2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride

(2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride (PubChem CID 44663757) has the molecular formula C17H30ClN3O4 and a molecular weight of 375.90 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride
PubChem CID44663757
Molecular FormulaC17H30ClN3O4
Molecular Weight375.90 g/mol
Exact Mass375.19
IUPAC Name(2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride
SMILESCC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2)CC1)C(=O)O.Cl
InChIInChI=1S/C17H29N3O4.ClH/c1-11(2)10-14(17(23)24)19-15(21)12-5-8-20(9-6-12)16(22)13-4-3-7-18-13;/h11-14,18H,3-10H2,1-2H3,(H,19,21)(H,23,24);1H/t13-,14-;/m0./s1
InChIKeyJINNFCWQBGKGLC-IODNYQNNSA-N
XLogP1.01
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride with MolForge

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Related Compounds

(2S)-4-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 11858292
(2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
CID 6353078
(2S)-4-methyl-2-(piperidine-2-carbonylamino)pentanoic acid
CID 61160577
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145457574
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(4-propan-2-ylpiperidin-1-yl)-pyrrolidin-2-ylmethanone;hydrochloride
CID 119336352
(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 145457511
(2R)-4-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119364788
N-methyl-1-[(2R)-piperidine-2-carbonyl]piperidine-4-carboxamide
CID 93173904
1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carboxamide
CID 7175999
N-butyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carboxamide
CID 61163792

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride?
The IUPAC name of (2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride (CID 44663757) is (2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride.
What is the SMILES notation for (2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride?
The canonical SMILES for (2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride is CC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2)CC1)C(=O)O.Cl.
What is the InChIKey of (2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride?
The InChIKey is JINNFCWQBGKGLC-IODNYQNNSA-N. The full InChI is InChI=1S/C17H29N3O4.ClH/c1-11(2)10-14(17(23)24)19-15(21)12-5-8-20(9-6-12)16(22)13-4-3-7-18-13;/h11-14,18H,3-10H2,1-2H3,(H,19,21)(H,23,24);1H/t13-,14-;/m0./s1.
What are the key properties of (2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride?
(2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride has a molecular weight of 375.90 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride is sourced from PubChem (CID 44663757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).