(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C55H64N8O16S — CID 46233896

About (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 46233896) has the molecular formula C55H64N8O16S and a molecular weight of 1125.22 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 46233896
• Molecular Formula: C55H64N8O16S
• Molecular Weight: 1125.22 g/mol
• Exact Mass: 1124.42
• IUPAC Name: (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: Cc1cc(C)c(C(C)(C)CC(=O)Nc2ccc(C(=O)N3CCc4cc(S(=O)(=O)N5C[C@H](c6ccccc6)NC5=O)ccc43)cc2)c(OC(=O)C(C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)c1
• InChI: InChI=1S/C55H64N8O16S/c1-30-25-31(2)48(43(26-30)79-53(75)32(3)57-50(72)39(17-21-46(67)68)60-51(73)40(18-22-47(69)70)59-49(71)38(56)16-20-45(65)66)55(4,5)28-44(64)58-36-13-11-34(12-14-36)52(74)62-24-23-35-27-37(15-19-42(35)62)80(77,78)63-29-41(61-54(63)76)33-9-7-6-8-10-33/h6-15,19,25-27,32,38-41H,16-18,20-24,28-29,56H2,1-5H3,(H,57,72)(H,58,64)(H,59,71)(H,60,73)(H,61,76)(H,65,66)(H,67,68)(H,69,70)/t32?,38-,39-,40-,41+/m0/s1
• InChIKey: XTYYEPKQSJXVJI-IZUNTLHVSA-N
• XLogP: 3.57
• TPSA: 367.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.22
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 46233896) is (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is Cc1cc(C)c(C(C)(C)CC(=O)Nc2ccc(C(=O)N3CCc4cc(S(=O)(=O)N5C[C@H](c6ccccc6)NC5=O)ccc43)cc2)c(OC(=O)C(C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)c1.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is XTYYEPKQSJXVJI-IZUNTLHVSA-N. The full InChI is InChI=1S/C55H64N8O16S/c1-30-25-31(2)48(43(26-30)79-53(75)32(3)57-50(72)39(17-21-46(67)68)60-51(73)40(18-22-47(69)70)59-49(71)38(56)16-20-45(65)66)55(4,5)28-44(64)58-36-13-11-34(12-14-36)52(74)62-24-23-35-27-37(15-19-42(35)62)80(77,78)63-29-41(61-54(63)76)33-9-7-6-8-10-33/h6-15,19,25-27,32,38-41H,16-18,20-24,28-29,56H2,1-5H3,(H,57,72)(H,58,64)(H,59,71)(H,60,73)(H,61,76)(H,65,66)(H,67,68)(H,69,70)/t32?,38-,39-,40-,41+/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1125.22 g/mol, XLogP of 3.57, 25 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[1-[3,5-dimethyl-2-[2-methyl-4-oxo-4-[4-[5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]anilino]butan-2-yl]phenoxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 46233896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).