(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride

C26H35Cl2N5O3 — CID 70176939

About (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride

(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 70176939) has the molecular formula C26H35Cl2N5O3 and a molecular weight of 536.50 g/mol. Its IUPAC name is (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride
• PubChem CID: 70176939
• Molecular Formula: C26H35Cl2N5O3
• Molecular Weight: 536.50 g/mol
• Exact Mass: 535.21
• IUPAC Name: (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride
• SMILES: Cl.Cl.NCC(=O)N[C@H]1CN[C@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2ccc3c(c2)CCC3)C1
• InChI: InChI=1S/C26H33N5O3.2ClH/c27-15-24(32)29-21-14-23(28-16-21)26(34)31-22(12-9-17-5-2-1-3-6-17)25(33)30-20-11-10-18-7-4-8-19(18)13-20;;/h1-3,5-6,10-11,13,21-23,28H,4,7-9,12,14-16,27H2,(H,29,32)(H,30,33)(H,31,34);2*1H/t21-,22-,23+;;/m1../s1
• InChIKey: FCCQRUGKUCTMSS-BQFUIMQRSA-N
• XLogP: 1.88
• TPSA: 125.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride?

The IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride (CID 70176939) is (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride.

What is the SMILES notation for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride?

The canonical SMILES for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride is Cl.Cl.NCC(=O)N[C@H]1CN[C@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2ccc3c(c2)CCC3)C1.

What is the InChIKey of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride?

The InChIKey is FCCQRUGKUCTMSS-BQFUIMQRSA-N. The full InChI is InChI=1S/C26H33N5O3.2ClH/c27-15-24(32)29-21-14-23(28-16-21)26(34)31-22(12-9-17-5-2-1-3-6-17)25(33)30-20-11-10-18-7-4-8-19(18)13-20;;/h1-3,5-6,10-11,13,21-23,28H,4,7-9,12,14-16,27H2,(H,29,32)(H,30,33)(H,31,34);2*1H/t21-,22-,23+;;/m1../s1.

What are the key properties of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride?

(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 536.50 g/mol, XLogP of 1.88, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 70176939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).