(2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one

C31H40Cl3N7O2S — CID 69200299

About (2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one

(2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one (PubChem CID 69200299) has the molecular formula C31H40Cl3N7O2S and a molecular weight of 681.13 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
• PubChem CID: 69200299
• Molecular Formula: C31H40Cl3N7O2S
• Molecular Weight: 681.13 g/mol
• Exact Mass: 679.20
• IUPAC Name: (2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
• SMILES: CC(C)C[C@@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)[C@@H](CCCNc2nncs2)CN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1
• InChI: InChI=1S/C31H40Cl3N7O2S/c1-19(2)12-25-17-40(30(43)28(36)14-21-7-10-23(33)15-26(21)34)24(4-3-11-37-31-39-38-18-44-31)16-41(25)29(42)27(35)13-20-5-8-22(32)9-6-20/h5-10,15,18-19,24-25,27-28H,3-4,11-14,16-17,35-36H2,1-2H3,(H,37,39)/t24-,25+,27-,28+/m0/s1
• InChIKey: NNMQUFNZPFUXKU-XKXQUDOTSA-N
• XLogP: 5.28
• TPSA: 130.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.13
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?

The IUPAC name of (2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one (CID 69200299) is (2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?

The canonical SMILES for (2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one is CC(C)C[C@@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)[C@@H](CCCNc2nncs2)CN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1.

What is the InChIKey of (2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?

The InChIKey is NNMQUFNZPFUXKU-XKXQUDOTSA-N. The full InChI is InChI=1S/C31H40Cl3N7O2S/c1-19(2)12-25-17-40(30(43)28(36)14-21-7-10-23(33)15-26(21)34)24(4-3-11-37-31-39-38-18-44-31)16-41(25)29(42)27(35)13-20-5-8-22(32)9-6-20/h5-10,15,18-19,24-25,27-28H,3-4,11-14,16-17,35-36H2,1-2H3,(H,37,39)/t24-,25+,27-,28+/m0/s1.

What are the key properties of (2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?

(2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one has a molecular weight of 681.13 g/mol, XLogP of 5.28, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(2R,5S)-4-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-2-(2-methylpropyl)-5-[3-(1,3,4-thiadiazol-2-ylamino)propyl]piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 69200299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).