(4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid

C100H145FN16O22S — CID 166909584

About (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid

(4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid (PubChem CID 166909584) has the molecular formula C100H145FN16O22S and a molecular weight of 1974.41 g/mol. Its IUPAC name is (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
• PubChem CID: 166909584
• Molecular Formula: C100H145FN16O22S
• Molecular Weight: 1974.41 g/mol
• Exact Mass: 1973.04
• IUPAC Name: (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
• SMILES: C=C1Cc2ccccc2N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NCCNC(=O)O[C@H](C[C@H](C(C)C)N(CCCCCC)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC)c3nc(C(=O)N[C@@H](Cc4ccc(N)c(F)c4)CC(C)(C)C(=O)O)cs3)cc2)C(C)C)Cc2ccccc21
• InChI: InChI=1S/C100H145FN16O22S/c1-12-14-15-21-46-116(95(128)88(65(7)13-2)114-92(126)80-29-20-22-45-115(80)11)81(63(3)4)58-82(94-112-78(62-140-94)91(125)109-72(59-100(9,10)96(129)130)56-68-32-35-75(102)74(101)57-68)139-99(133)107-43-42-106-98(132)138-61-67-30-33-71(34-31-67)108-89(123)76(27-23-41-105-97(103)131)111-93(127)87(64(5)6)113-90(124)77(36-39-86(121)122)110-84(119)40-47-134-49-51-136-53-54-137-52-50-135-48-44-104-83(118)37-38-85(120)117-60-70-25-16-18-26-73(70)66(8)55-69-24-17-19-28-79(69)117/h16-19,24-26,28,30-35,57,62-65,72,76-77,80-82,87-88H,8,12-15,20-23,27,29,36-56,58-61,102H2,1-7,9-11H3,(H,104,118)(H,106,132)(H,107,133)(H,108,123)(H,109,125)(H,110,119)(H,111,127)(H,113,124)(H,114,126)(H,121,122)(H,129,130)(H3,103,105,131)/t65-,72-,76-,77-,80+,81+,82+,87-,88-/m0/s1
• InChIKey: KFZQDPXQYKYCTI-DOUOFHPOSA-N
• XLogP: 9.76
• TPSA: 529.77 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 61
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1974.41
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid (CID 166909584) is (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid.

What is the SMILES notation for (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

The canonical SMILES for (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid is C=C1Cc2ccccc2N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NCCNC(=O)O[C@H](C[C@H](C(C)C)N(CCCCCC)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC)c3nc(C(=O)N[C@@H](Cc4ccc(N)c(F)c4)CC(C)(C)C(=O)O)cs3)cc2)C(C)C)Cc2ccccc21.

What is the InChIKey of (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

The InChIKey is KFZQDPXQYKYCTI-DOUOFHPOSA-N. The full InChI is InChI=1S/C100H145FN16O22S/c1-12-14-15-21-46-116(95(128)88(65(7)13-2)114-92(126)80-29-20-22-45-115(80)11)81(63(3)4)58-82(94-112-78(62-140-94)91(125)109-72(59-100(9,10)96(129)130)56-68-32-35-75(102)74(101)57-68)139-99(133)107-43-42-106-98(132)138-61-67-30-33-71(34-31-67)108-89(123)76(27-23-41-105-97(103)131)111-93(127)87(64(5)6)113-90(124)77(36-39-86(121)122)110-84(119)40-47-134-49-51-136-53-54-137-52-50-135-48-44-104-83(118)37-38-85(120)117-60-70-25-16-18-26-73(70)66(8)55-69-24-17-19-28-79(69)117/h16-19,24-26,28,30-35,57,62-65,72,76-77,80-82,87-88H,8,12-15,20-23,27,29,36-56,58-61,102H2,1-7,9-11H3,(H,104,118)(H,106,132)(H,107,133)(H,108,123)(H,109,125)(H,110,119)(H,111,127)(H,113,124)(H,114,126)(H,121,122)(H,129,130)(H3,103,105,131)/t65-,72-,76-,77-,80+,81+,82+,87-,88-/m0/s1.

What are the key properties of (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

(4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid has a molecular weight of 1974.41 g/mol, XLogP of 9.76, 61 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-[[4-(11-methylidene-6,12-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethylcarbamoyloxy]-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 166909584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).