(2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide

C29H51ClN4O3 — CID 24861161

About (2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide

(2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide (PubChem CID 24861161) has the molecular formula C29H51ClN4O3 and a molecular weight of 539.21 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: (2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide
• PubChem CID: 24861161
• Molecular Formula: C29H51ClN4O3
• Molecular Weight: 539.21 g/mol
• Exact Mass: 538.36
• IUPAC Name: (2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide
• SMILES: CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN(Cc1cc(Cl)c2c(c1)N(CCOC)CCC2)C(C)C)C(C)C
• InChI: InChI=1S/C29H51ClN4O3/c1-7-8-11-32-29(36)24(20(2)3)17-28(35)26(31)19-34(21(4)5)18-22-15-25(30)23-10-9-12-33(13-14-37-6)27(23)16-22/h15-16,20-21,24,26,28,35H,7-14,17-19,31H2,1-6H3,(H,32,36)/t24-,26-,28-/m0/s1
• InChIKey: PKAUEOLYPSVFGJ-MPYJOUPCSA-N
• XLogP: 4.22
• TPSA: 91.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.21
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide?

The IUPAC name of (2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide (CID 24861161) is (2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide.

What is the SMILES notation for (2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide?

The canonical SMILES for (2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide is CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN(Cc1cc(Cl)c2c(c1)N(CCOC)CCC2)C(C)C)C(C)C.

What is the InChIKey of (2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide?

The InChIKey is PKAUEOLYPSVFGJ-MPYJOUPCSA-N. The full InChI is InChI=1S/C29H51ClN4O3/c1-7-8-11-32-29(36)24(20(2)3)17-28(35)26(31)19-34(21(4)5)18-22-15-25(30)23-10-9-12-33(13-14-37-6)27(23)16-22/h15-16,20-21,24,26,28,35H,7-14,17-19,31H2,1-6H3,(H,32,36)/t24-,26-,28-/m0/s1.

What are the key properties of (2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide?

(2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide has a molecular weight of 539.21 g/mol, XLogP of 4.22, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-5-amino-N-butyl-6-[[5-chloro-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl-propan-2-ylamino]-4-hydroxy-2-propan-2-ylhexanamide is sourced from PubChem (CID 24861161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).