(2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid

C27H26Cl2N6O5 — CID 157035647

About (2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid

(2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid (PubChem CID 157035647) has the molecular formula C27H26Cl2N6O5 and a molecular weight of 585.45 g/mol. Its IUPAC name is (2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
• PubChem CID: 157035647
• Molecular Formula: C27H26Cl2N6O5
• Molecular Weight: 585.45 g/mol
• Exact Mass: 584.13
• IUPAC Name: (2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
• SMILES: Nc1cc(CC(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](CNC(=O)NC3CCc4ccccc43)C(=O)O)c2Cl)ccn1
• InChI: InChI=1S/C27H26Cl2N6O5/c28-17-6-8-19(33-22(36)12-14-9-10-31-21(30)11-14)24(29)23(17)25(37)34-20(26(38)39)13-32-27(40)35-18-7-5-15-3-1-2-4-16(15)18/h1-4,6,8-11,18,20H,5,7,12-13H2,(H2,30,31)(H,33,36)(H,34,37)(H,38,39)(H2,32,35,40)/t18?,20-/m0/s1
• InChIKey: LORCEJICIHZFRT-IJHRGXPZSA-N
• XLogP: 3.32
• TPSA: 175.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.45
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid?

The IUPAC name of (2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid (CID 157035647) is (2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid.

What is the SMILES notation for (2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid?

The canonical SMILES for (2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid is Nc1cc(CC(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](CNC(=O)NC3CCc4ccccc43)C(=O)O)c2Cl)ccn1.

What is the InChIKey of (2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid?

The InChIKey is LORCEJICIHZFRT-IJHRGXPZSA-N. The full InChI is InChI=1S/C27H26Cl2N6O5/c28-17-6-8-19(33-22(36)12-14-9-10-31-21(30)11-14)24(29)23(17)25(37)34-20(26(38)39)13-32-27(40)35-18-7-5-15-3-1-2-4-16(15)18/h1-4,6,8-11,18,20H,5,7,12-13H2,(H2,30,31)(H,33,36)(H,34,37)(H,38,39)(H2,32,35,40)/t18?,20-/m0/s1.

What are the key properties of (2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid?

(2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid has a molecular weight of 585.45 g/mol, XLogP of 3.32, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 157035647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).