N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide

C71H95ClN16O16 — CID 166705184

About N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide

N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide (PubChem CID 166705184) has the molecular formula C71H95ClN16O16 and a molecular weight of 1464.09 g/mol. Its IUPAC name is N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide
• PubChem CID: 166705184
• Molecular Formula: C71H95ClN16O16
• Molecular Weight: 1464.09 g/mol
• Exact Mass: 1462.68
• IUPAC Name: N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide
• SMILES: CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c4cc(NC(O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCN)cn7C)cn6C)cn5C)cn4C)cc3)cc2C(Nc2ccc(Cl)cc2)C[C@@H]1C
• InChI: InChI=1S/C71H95ClN16O16/c1-47-39-57(77-53-14-12-52(72)13-15-53)56-40-51(11-16-58(56)88(47)48(2)89)49-7-9-50(10-8-49)67(92)75-21-23-97-25-27-99-29-31-101-33-35-103-37-38-104-36-34-102-32-30-100-28-26-98-24-22-76-69(94)60-42-55(44-85(60)4)79-71(96)66-83-62(46-87(66)6)81-64(91)18-20-74-68(93)59-41-54(43-84(59)3)78-70(95)65-82-61(45-86(65)5)80-63(90)17-19-73/h7-16,40-47,57,71,77,79,96H,17-39,73H2,1-6H3,(H,74,93)(H,75,92)(H,76,94)(H,78,95)(H,80,90)(H,81,91)/t47-,57?,71?/m0/s1
• InChIKey: LESNSHYWZIIPGY-MXDHIBMCSA-N
• XLogP: 5.14
• TPSA: 384.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 45
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1464.09
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide (CID 166705184) is N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide is CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c4cc(NC(O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCN)cn7C)cn6C)cn5C)cn4C)cc3)cc2C(Nc2ccc(Cl)cc2)C[C@@H]1C.

What is the InChIKey of N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide?

The InChIKey is LESNSHYWZIIPGY-MXDHIBMCSA-N. The full InChI is InChI=1S/C71H95ClN16O16/c1-47-39-57(77-53-14-12-52(72)13-15-53)56-40-51(11-16-58(56)88(47)48(2)89)49-7-9-50(10-8-49)67(92)75-21-23-97-25-27-99-29-31-101-33-35-103-37-38-104-36-34-102-32-30-100-28-26-98-24-22-76-69(94)60-42-55(44-85(60)4)79-71(96)66-83-62(46-87(66)6)81-64(91)18-20-74-68(93)59-41-54(43-84(59)3)78-70(95)65-82-61(45-86(65)5)80-63(90)17-19-73/h7-16,40-47,57,71,77,79,96H,17-39,73H2,1-6H3,(H,74,93)(H,75,92)(H,76,94)(H,78,95)(H,80,90)(H,81,91)/t47-,57?,71?/m0/s1.

What are the key properties of N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide?

N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide has a molecular weight of 1464.09 g/mol, XLogP of 5.14, 45 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-[[2-[[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-hydroxymethyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-(3-aminopropanoylamino)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166705184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).