pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate

C24H39N3O4 — CID 139679440

IUPACpentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate
SMILESC#C[C@H](CC(=O)OCCCCC)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIInChI=1S/C24H39N3O4/c1-3-5-6-16-31-23(29)17-21(4-2)26-24(30)20-8-7-15-27(18-20)22(28)10-9-19-11-13-25-14-12-19/h2,19-21,25H,3,5-18H2,1H3,(H,26,30)/t20-,21-/m1/s1
InChIKeyFJUGLSFSYOSGLX-NHCUHLMSSA-N
MW433.59 g/mol
LogP2.25
Rot. Bonds11

About pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate

pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate (PubChem CID 139679440) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate.

Molecular Properties

Compound Namepentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate
PubChem CID139679440
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Namepentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate
SMILESC#C[C@H](CC(=O)OCCCCC)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIInChI=1S/C24H39N3O4/c1-3-5-6-16-31-23(29)17-21(4-2)26-24(30)20-8-7-15-27(18-20)22(28)10-9-19-11-13-25-14-12-19/h2,19-21,25H,3,5-18H2,1H3,(H,26,30)/t20-,21-/m1/s1
InChIKeyFJUGLSFSYOSGLX-NHCUHLMSSA-N
XLogP2.25
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[(3R)-3-[[(3S)-5-(4-methylpentoxy)-5-oxopent-1-yn-3-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 86758028
(3S)-3-(cyclohexanecarbonylamino)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 23533823
methyl (2R)-2-methyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 67778002
(2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18734728
ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid
CID 70112276
3-methyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 70094312
2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 70111137
(2R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propanoylamino)propanoic acid
CID 58942672
(3R)-3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid;2,2,2-trifluoroacetic acid
CID 158623549
(2S)-2-amino-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 58942662
(3S)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carboxylic acid
CID 81125925
(2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid
CID 70111505

Frequently Asked Questions

What is the IUPAC name of pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate?
The IUPAC name of pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate (CID 139679440) is pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate.
What is the SMILES notation for pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate?
The canonical SMILES for pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate is C#C[C@H](CC(=O)OCCCCC)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1.
What is the InChIKey of pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate?
The InChIKey is FJUGLSFSYOSGLX-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H39N3O4/c1-3-5-6-16-31-23(29)17-21(4-2)26-24(30)20-8-7-15-27(18-20)22(28)10-9-19-11-13-25-14-12-19/h2,19-21,25H,3,5-18H2,1H3,(H,26,30)/t20-,21-/m1/s1.
What are the key properties of pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate?
pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate has a molecular weight of 433.59 g/mol, XLogP of 2.25, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoate is sourced from PubChem (CID 139679440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).