(2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid

C30H30Cl2N4O4 — CID 157035689

About (2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid

(2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid (PubChem CID 157035689) has the molecular formula C30H30Cl2N4O4 and a molecular weight of 581.50 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
• PubChem CID: 157035689
• Molecular Formula: C30H30Cl2N4O4
• Molecular Weight: 581.50 g/mol
• Exact Mass: 580.16
• IUPAC Name: (2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
• SMILES: O=C(NC[C@H](NC(=O)c1c(Cl)cc(N2CCC(c3ccccc3)C2)cc1Cl)C(=O)O)N[C@@H]1CCc2ccccc21
• InChI: InChI=1S/C30H30Cl2N4O4/c31-23-14-21(36-13-12-20(17-36)18-6-2-1-3-7-18)15-24(32)27(23)28(37)34-26(29(38)39)16-33-30(40)35-25-11-10-19-8-4-5-9-22(19)25/h1-9,14-15,20,25-26H,10-13,16-17H2,(H,34,37)(H,38,39)(H2,33,35,40)/t20?,25-,26+/m1/s1
• InChIKey: WXWIYRSDVSDCSS-KDVIAZGZSA-N
• XLogP: 5.16
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid (CID 157035689) is (2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid is O=C(NC[C@H](NC(=O)c1c(Cl)cc(N2CCC(c3ccccc3)C2)cc1Cl)C(=O)O)N[C@@H]1CCc2ccccc21.

What is the InChIKey of (2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?

The InChIKey is WXWIYRSDVSDCSS-KDVIAZGZSA-N. The full InChI is InChI=1S/C30H30Cl2N4O4/c31-23-14-21(36-13-12-20(17-36)18-6-2-1-3-7-18)15-24(32)27(23)28(37)34-26(29(38)39)16-33-30(40)35-25-11-10-19-8-4-5-9-22(19)25/h1-9,14-15,20,25-26H,10-13,16-17H2,(H,34,37)(H,38,39)(H2,33,35,40)/t20?,25-,26+/m1/s1.

What are the key properties of (2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?

(2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid has a molecular weight of 581.50 g/mol, XLogP of 5.16, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 157035689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).