(2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide

About (2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 177358028) has the molecular formula C37H56N6O6 and a molecular weight of 680.89 g/mol. Its IUPAC name is (2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name	(2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide
PubChem CID	177358028
Molecular Formula	C37H56N6O6
Molecular Weight	680.89 g/mol
Exact Mass	680.43
IUPAC Name	(2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILES	O=C(CCCOCC1CCC(OCCNC(=O)[C@H]2CC(=O)N(C3CC3)[C@@H]2c2cccnc2)CC1)NC1CCC(C(=O)N2CCNCC2)CC1
InChI	InChI=1S/C37H56N6O6/c44-33(41-29-9-7-27(8-10-29)37(47)42-19-16-38-17-20-42)4-2-21-48-25-26-5-13-31(14-6-26)49-22-18-40-36(46)32-23-34(45)43(30-11-12-30)35(32)28-3-1-15-39-24-28/h1,3,15,24,26-27,29-32,35,38H,2,4-14,16-23,25H2,(H,40,46)(H,41,44)/t26?,27?,29?,31?,32-,35+/m0/s1
InChIKey	MYQIKOLDVCUIJA-OXCNBXKKSA-N
XLogP	2.73
TPSA	142.20 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The IUPAC name of (2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 177358028) is (2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide is O=C(CCCOCC1CCC(OCCNC(=O)[C@H]2CC(=O)N(C3CC3)[C@@H]2c2cccnc2)CC1)NC1CCC(C(=O)N2CCNCC2)CC1.

What is the InChIKey of (2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The InChIKey is MYQIKOLDVCUIJA-OXCNBXKKSA-N. The full InChI is InChI=1S/C37H56N6O6/c44-33(41-29-9-7-27(8-10-29)37(47)42-19-16-38-17-20-42)4-2-21-48-25-26-5-13-31(14-6-26)49-22-18-40-36(46)32-23-34(45)43(30-11-12-30)35(32)28-3-1-15-39-24-28/h1,3,15,24,26-27,29-32,35,38H,2,4-14,16-23,25H2,(H,40,46)(H,41,44)/t26?,27?,29?,31?,32-,35+/m0/s1.

What are the key properties of (2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide?

(2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 680.89 g/mol, XLogP of 2.73, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-cyclopropyl-5-oxo-N-[2-[4-[[4-oxo-4-[[4-(piperazine-1-carbonyl)cyclohexyl]amino]butoxy]methyl]cyclohexyl]oxyethyl]-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 177358028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).