(2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid

C103H132Cl4N16O23 — CID 25233887

About (2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid (PubChem CID 25233887) has the molecular formula C103H132Cl4N16O23 and a molecular weight of 2104.09 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid
• PubChem CID: 25233887
• Molecular Formula: C103H132Cl4N16O23
• Molecular Weight: 2104.09 g/mol
• Exact Mass: 2100.84
• IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid
• SMILES: CCCCCCCC(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCNC(C)=O)C(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@H](C(=O)O)[C@@H](C)OCc1ccccc1)[C@@H](C)OCc1ccccc1
• InChI: InChI=1S/C103H132Cl4N16O23/c1-7-8-9-10-20-43-87(125)114-80(46-52-110-100(137)143-60-71-35-21-25-39-75(71)104)94(130)122-88(65(4)141-58-69-31-16-12-17-32-69)98(134)119-83(48-54-112-102(139)145-62-73-37-23-27-41-77(73)106)92(128)115-79(44-50-108)90(126)116-82(47-53-111-101(138)144-61-72-36-22-26-40-76(72)105)93(129)121-86(57-68-29-14-11-15-30-68)97(133)120-85(56-64(2)3)96(132)118-81(45-51-109-67(6)124)91(127)117-84(49-55-113-103(140)146-63-74-38-24-28-42-78(74)107)95(131)123-89(99(135)136)66(5)142-59-70-33-18-13-19-34-70/h11-19,21-42,64-66,79-86,88-89H,7-10,20,43-63,108H2,1-6H3,(H,109,124)(H,110,137)(H,111,138)(H,112,139)(H,113,140)(H,114,125)(H,115,128)(H,116,126)(H,117,127)(H,118,132)(H,119,134)(H,120,133)(H,121,129)(H,122,130)(H,123,131)(H,135,136)/t65-,66-,79+,80+,81+,82+,83+,84+,85+,86-,88+,89+/m1/s1
• InChIKey: CUPRESWNFYETNR-QFZWJYTBSA-N
• XLogP: 9.53
• TPSA: 555.20 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 63
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2104.09
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid (CID 25233887) is (2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid is CCCCCCCC(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCNC(C)=O)C(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@H](C(=O)O)[C@@H](C)OCc1ccccc1)[C@@H](C)OCc1ccccc1.

What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid?

The InChIKey is CUPRESWNFYETNR-QFZWJYTBSA-N. The full InChI is InChI=1S/C103H132Cl4N16O23/c1-7-8-9-10-20-43-87(125)114-80(46-52-110-100(137)143-60-71-35-21-25-39-75(71)104)94(130)122-88(65(4)141-58-69-31-16-12-17-32-69)98(134)119-83(48-54-112-102(139)145-62-73-37-23-27-41-77(73)106)92(128)115-79(44-50-108)90(126)116-82(47-53-111-101(138)144-61-72-36-22-26-40-76(72)105)93(129)121-86(57-68-29-14-11-15-30-68)97(133)120-85(56-64(2)3)96(132)118-81(45-51-109-67(6)124)91(127)117-84(49-55-113-103(140)146-63-74-38-24-28-42-78(74)107)95(131)123-89(99(135)136)66(5)142-59-70-33-18-13-19-34-70/h11-19,21-42,64-66,79-86,88-89H,7-10,20,43-63,108H2,1-6H3,(H,109,124)(H,110,137)(H,111,138)(H,112,139)(H,113,140)(H,114,125)(H,115,128)(H,116,126)(H,117,127)(H,118,132)(H,119,134)(H,120,133)(H,121,129)(H,122,130)(H,123,131)(H,135,136)/t65-,66-,79+,80+,81+,82+,83+,84+,85+,86-,88+,89+/m1/s1.

What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid?

(2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid has a molecular weight of 2104.09 g/mol, XLogP of 9.53, 63 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-2-[[(2S)-4-acetamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(octanoylamino)butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid is sourced from PubChem (CID 25233887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).