methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate

C28H35Cl2N5O6S — CID 10197027

About methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate

methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate (PubChem CID 10197027) has the molecular formula C28H35Cl2N5O6S and a molecular weight of 640.59 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate
• PubChem CID: 10197027
• Molecular Formula: C28H35Cl2N5O6S
• Molecular Weight: 640.59 g/mol
• Exact Mass: 639.17
• IUPAC Name: methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate
• SMILES: COC(=O)[C@H](CCC(=O)N1CCC(CNc2ccncc2)CC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C28H35Cl2N5O6S/c1-41-28(38)24(4-5-26(36)34-13-8-19(9-14-34)18-32-22-6-10-31-11-7-22)33-27(37)25-3-2-12-35(25)42(39,40)23-16-20(29)15-21(30)17-23/h6-7,10-11,15-17,19,24-25H,2-5,8-9,12-14,18H2,1H3,(H,31,32)(H,33,37)/t24-,25-/m0/s1
• InChIKey: PMTJYIWZXZAKAI-DQEYMECFSA-N
• XLogP: 3.33
• TPSA: 138.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.59
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate (CID 10197027) is methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate is COC(=O)[C@H](CCC(=O)N1CCC(CNc2ccncc2)CC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate?

The InChIKey is PMTJYIWZXZAKAI-DQEYMECFSA-N. The full InChI is InChI=1S/C28H35Cl2N5O6S/c1-41-28(38)24(4-5-26(36)34-13-8-19(9-14-34)18-32-22-6-10-31-11-7-22)33-27(37)25-3-2-12-35(25)42(39,40)23-16-20(29)15-21(30)17-23/h6-7,10-11,15-17,19,24-25H,2-5,8-9,12-14,18H2,1H3,(H,31,32)(H,33,37)/t24-,25-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate?

methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate has a molecular weight of 640.59 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]pentanoate is sourced from PubChem (CID 10197027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).