N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide

C26H45N7O3 — CID 91076477

About N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide

N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide (PubChem CID 91076477) has the molecular formula C26H45N7O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
• PubChem CID: 91076477
• Molecular Formula: C26H45N7O3
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.36
• IUPAC Name: N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide
• SMILES: CCNC(=O)N/C(=N\C(CC(C)C)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1)N1CCOCC1
• InChI: InChI=1S/C26H45N7O3/c1-4-28-25(35)30-24(33-12-14-36-15-13-33)29-22(16-20(2)3)23(34)31-26(18-27)10-11-32(19-26)17-21-8-6-5-7-9-21/h20-22H,4-17,19H2,1-3H3,(H,31,34)(H2,28,29,30,35)
• InChIKey: KVPKOPJVUIENEL-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 122.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?

The IUPAC name of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide (CID 91076477) is N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide.

What is the SMILES notation for N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?

The canonical SMILES for N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide is CCNC(=O)N/C(=N\C(CC(C)C)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1)N1CCOCC1.

What is the InChIKey of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?

The InChIKey is KVPKOPJVUIENEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N7O3/c1-4-28-25(35)30-24(33-12-14-36-15-13-33)29-22(16-20(2)3)23(34)31-26(18-27)10-11-32(19-26)17-21-8-6-5-7-9-21/h20-22H,4-17,19H2,1-3H3,(H,31,34)(H2,28,29,30,35).

What are the key properties of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide?

N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide has a molecular weight of 503.69 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4-methylpentanamide is sourced from PubChem (CID 91076477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).