N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide

C26H41N5O3S — CID 23627196

About N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 23627196) has the molecular formula C26H41N5O3S and a molecular weight of 503.71 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
• PubChem CID: 23627196
• Molecular Formula: C26H41N5O3S
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.29
• IUPAC Name: N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
• SMILES: N[C@@H](S)[C@]1(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CCN(Cc2ccccc2)C1
• InChI: InChI=1S/C26H41N5O3S/c27-24(35)26(11-12-30(19-26)18-21-9-5-2-6-10-21)29-23(32)22(17-20-7-3-1-4-8-20)28-25(33)31-13-15-34-16-14-31/h2,5-6,9-10,20,22,24,35H,1,3-4,7-8,11-19,27H2,(H,28,33)(H,29,32)/t22-,24-,26-/m0/s1
• InChIKey: SYYPOPSZUGMAIG-GVUKDKGQSA-N
• XLogP: 2.34
• TPSA: 99.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 23627196) is N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide is N[C@@H](S)[C@]1(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CCN(Cc2ccccc2)C1.

What is the InChIKey of N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

The InChIKey is SYYPOPSZUGMAIG-GVUKDKGQSA-N. The full InChI is InChI=1S/C26H41N5O3S/c27-24(35)26(11-12-30(19-26)18-21-9-5-2-6-10-21)29-23(32)22(17-20-7-3-1-4-8-20)28-25(33)31-13-15-34-16-14-31/h2,5-6,9-10,20,22,24,35H,1,3-4,7-8,11-19,27H2,(H,28,33)(H,29,32)/t22-,24-,26-/m0/s1.

What are the key properties of N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 503.71 g/mol, XLogP of 2.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 23627196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).