(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid

C52H71ClN12O15 — CID 175721186

About (2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 175721186) has the molecular formula C52H71ClN12O15 and a molecular weight of 1139.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 175721186
• Molecular Formula: C52H71ClN12O15
• Molecular Weight: 1139.66 g/mol
• Exact Mass: 1138.49
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(=O)N(Cl)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C52H71ClN12O15/c1-26(2)17-36(50(77)64-24-32(69)20-41(64)48(75)57-35(45(72)61-39(25-66)52(79)80)19-30-23-56-34-10-7-6-9-33(30)34)59-46(73)38(22-54)60-47(74)40-11-8-16-63(40)49(76)37(21-43(55)70)58-44(71)27(3)62(5)51(78)42(65(53)28(4)67)18-29-12-14-31(68)15-13-29/h6-7,9-10,12-15,23,26-27,32,35-42,56,66,68-69H,8,11,16-22,24-25,54H2,1-5H3,(H2,55,70)(H,57,75)(H,58,71)(H,59,73)(H,60,74)(H,61,72)(H,79,80)/t27-,32+,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
• InChIKey: NOOYNNKPYSMARX-MMMJNRSMSA-N
• XLogP: -2.79
• TPSA: 409.63 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.66
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid (CID 175721186) is (2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid is CC(=O)N(Cl)[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is NOOYNNKPYSMARX-MMMJNRSMSA-N. The full InChI is InChI=1S/C52H71ClN12O15/c1-26(2)17-36(50(77)64-24-32(69)20-41(64)48(75)57-35(45(72)61-39(25-66)52(79)80)19-30-23-56-34-10-7-6-9-33(30)34)59-46(73)38(22-54)60-47(74)40-11-8-16-63(40)49(76)37(21-43(55)70)58-44(71)27(3)62(5)51(78)42(65(53)28(4)67)18-29-12-14-31(68)15-13-29/h6-7,9-10,12-15,23,26-27,32,35-42,56,66,68-69H,8,11,16-22,24-25,54H2,1-5H3,(H2,55,70)(H,57,75)(H,58,71)(H,59,73)(H,60,74)(H,61,72)(H,79,80)/t27-,32+,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 1139.66 g/mol, XLogP of -2.79, 26 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(chloro)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175721186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).