N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide

C34H50ClN5O4 — CID 135214702

About N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide

N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 135214702) has the molecular formula C34H50ClN5O4 and a molecular weight of 628.26 g/mol. Its IUPAC name is N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 135214702
• Molecular Formula: C34H50ClN5O4
• Molecular Weight: 628.26 g/mol
• Exact Mass: 627.36
• IUPAC Name: N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide
• SMILES: CCCCCCCCC(NC(=O)C1CCCN1C(=O)c1ccnc2cc(Cl)ccc12)C(=O)NCC(=O)N(C(C)C)C(C)(C)C
• InChI: InChI=1S/C34H50ClN5O4/c1-7-8-9-10-11-12-14-27(31(42)37-22-30(41)40(23(2)3)34(4,5)6)38-32(43)29-15-13-20-39(29)33(44)26-18-19-36-28-21-24(35)16-17-25(26)28/h16-19,21,23,27,29H,7-15,20,22H2,1-6H3,(H,37,42)(H,38,43)
• InChIKey: JQCHVESYKBFCIX-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.26
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide (CID 135214702) is N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide is CCCCCCCCC(NC(=O)C1CCCN1C(=O)c1ccnc2cc(Cl)ccc12)C(=O)NCC(=O)N(C(C)C)C(C)(C)C.

What is the InChIKey of N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is JQCHVESYKBFCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50ClN5O4/c1-7-8-9-10-11-12-14-27(31(42)37-22-30(41)40(23(2)3)34(4,5)6)38-32(43)29-15-13-20-39(29)33(44)26-18-19-36-28-21-24(35)16-17-25(26)28/h16-19,21,23,27,29H,7-15,20,22H2,1-6H3,(H,37,42)(H,38,43).

What are the key properties of N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide?

N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 628.26 g/mol, XLogP of 5.88, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-[tert-butyl(propan-2-yl)amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-chloroquinoline-4-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 135214702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).