(3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid

C21H31N3O4S — CID 10622095

IUPAC(3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccs1
InChIInChI=1S/C21H31N3O4S/c25-19(6-5-15-7-9-22-10-8-15)24-11-1-3-16(14-24)21(28)23-17(13-20(26)27)18-4-2-12-29-18/h2,4,12,15-17,22H,1,3,5-11,13-14H2,(H,23,28)(H,26,27)/t16-,17+/m1/s1
InChIKeyCYKYNQSFAYHHEZ-SJORKVTESA-N
MW421.56 g/mol
LogP2.40
Rot. Bonds8

About (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid

(3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 10622095) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID10622095
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name(3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccs1
InChIInChI=1S/C21H31N3O4S/c25-19(6-5-15-7-9-22-10-8-15)24-11-1-3-16(14-24)21(28)23-17(13-20(26)27)18-4-2-12-29-18/h2,4,12,15-17,22H,1,3,5-11,13-14H2,(H,23,28)(H,26,27)/t16-,17+/m1/s1
InChIKeyCYKYNQSFAYHHEZ-SJORKVTESA-N
XLogP2.40
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid (CID 10622095) is (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccs1.
What is the InChIKey of (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is CYKYNQSFAYHHEZ-SJORKVTESA-N. The full InChI is InChI=1S/C21H31N3O4S/c25-19(6-5-15-7-9-22-10-8-15)24-11-1-3-16(14-24)21(28)23-17(13-20(26)27)18-4-2-12-29-18/h2,4,12,15-17,22H,1,3,5-11,13-14H2,(H,23,28)(H,26,27)/t16-,17+/m1/s1.
What are the key properties of (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
(3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 421.56 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 10622095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).