(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid

C113H133Cl4N17O25 — CID 42603570

About (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid (PubChem CID 42603570) has the molecular formula C113H133Cl4N17O25 and a molecular weight of 2271.21 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid
• PubChem CID: 42603570
• Molecular Formula: C113H133Cl4N17O25
• Molecular Weight: 2271.21 g/mol
• Exact Mass: 2267.84
• IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCNC(=O)OCc1ccccc1Cl)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC(=O)OCc1ccccc1Cl)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@H](C(=O)O)[C@@H](C)OCc1ccccc1
• InChI: InChI=1S/C113H133Cl4N17O25/c1-66(2)57-93(105(143)129-89(48-53-119-109(148)155-61-75-35-17-25-43-84(75)114)101(139)128-92(51-56-122-112(151)158-64-78-38-20-28-46-87(78)117)104(142)134-96(108(146)147)71(7)154-60-74-33-15-10-16-34-74)131-106(144)94(58-72-29-11-8-12-30-72)132-103(141)90(49-54-120-110(149)156-62-76-36-18-26-44-85(76)115)127-100(138)88(47-52-118)126-102(140)91(50-55-121-111(150)157-63-77-37-19-27-45-86(77)116)130-107(145)95(70(6)153-59-73-31-13-9-14-32-73)133-99(137)68(4)124-97(135)67(3)123-98(136)69(5)125-113(152)159-65-83-81-41-23-21-39-79(81)80-40-22-24-42-82(80)83/h8-46,66-71,83,88-96H,47-65,118H2,1-7H3,(H,119,148)(H,120,149)(H,121,150)(H,122,151)(H,123,136)(H,124,135)(H,125,152)(H,126,140)(H,127,138)(H,128,139)(H,129,143)(H,130,145)(H,131,144)(H,132,141)(H,133,137)(H,134,142)(H,146,147)/t67-,68-,69-,70+,71+,88-,89-,90-,91-,92-,93-,94+,95-,96-/m0/s1
• InChIKey: QYRRTFJFBFHKCN-VRSKZIKMSA-N
• XLogP: 10.10
• TPSA: 593.53 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 60
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2271.21
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid (CID 42603570) is (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid is CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCNC(=O)OCc1ccccc1Cl)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC(=O)OCc1ccccc1Cl)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@H](C(=O)O)[C@@H](C)OCc1ccccc1.

What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid?

The InChIKey is QYRRTFJFBFHKCN-VRSKZIKMSA-N. The full InChI is InChI=1S/C113H133Cl4N17O25/c1-66(2)57-93(105(143)129-89(48-53-119-109(148)155-61-75-35-17-25-43-84(75)114)101(139)128-92(51-56-122-112(151)158-64-78-38-20-28-46-87(78)117)104(142)134-96(108(146)147)71(7)154-60-74-33-15-10-16-34-74)131-106(144)94(58-72-29-11-8-12-30-72)132-103(141)90(49-54-120-110(149)156-62-76-36-18-26-44-85(76)115)127-100(138)88(47-52-118)126-102(140)91(50-55-121-111(150)157-63-77-37-19-27-45-86(77)116)130-107(145)95(70(6)153-59-73-31-13-9-14-32-73)133-99(137)68(4)124-97(135)67(3)123-98(136)69(5)125-113(152)159-65-83-81-41-23-21-39-79(81)80-40-22-24-42-82(80)83/h8-46,66-71,83,88-96H,47-65,118H2,1-7H3,(H,119,148)(H,120,149)(H,121,150)(H,122,151)(H,123,136)(H,124,135)(H,125,152)(H,126,140)(H,127,138)(H,128,139)(H,129,143)(H,130,145)(H,131,144)(H,132,141)(H,133,137)(H,134,142)(H,146,147)/t67-,68-,69-,70+,71+,88-,89-,90-,91-,92-,93-,94+,95-,96-/m0/s1.

What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid?

(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid has a molecular weight of 2271.21 g/mol, XLogP of 10.10, 60 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid is sourced from PubChem (CID 42603570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).