2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid

C25H33N3O7 — CID 7050120

About 2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 7050120) has the molecular formula C25H33N3O7 and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
• PubChem CID: 7050120
• Molecular Formula: C25H33N3O7
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.23
• IUPAC Name: 2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
• SMILES: NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1=C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@@H](O)[C@H](O)C1
• InChI: InChI=1S/C25H33N3O7/c26-23(34)18(10-15-6-2-1-3-7-15)28-24(35)16-11-17(22(33)19(29)12-16)27-20(30)13-25(14-21(31)32)8-4-5-9-25/h1-3,6-7,11,17-19,22,29,33H,4-5,8-10,12-14H2,(H2,26,34)(H,27,30)(H,28,35)(H,31,32)/t17-,18-,19-,22-/m1/s1
• InChIKey: WULDEPGXOJBYKR-JPAWQOSXSA-N
• XLogP: 0.16
• TPSA: 179.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid?

The IUPAC name of 2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid (CID 7050120) is 2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid.

What is the SMILES notation for 2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid?

The canonical SMILES for 2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid is NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1=C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@@H](O)[C@H](O)C1.

What is the InChIKey of 2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid?

The InChIKey is WULDEPGXOJBYKR-JPAWQOSXSA-N. The full InChI is InChI=1S/C25H33N3O7/c26-23(34)18(10-15-6-2-1-3-7-15)28-24(35)16-11-17(22(33)19(29)12-16)27-20(30)13-25(14-21(31)32)8-4-5-9-25/h1-3,6-7,11,17-19,22,29,33H,4-5,8-10,12-14H2,(H2,26,34)(H,27,30)(H,28,35)(H,31,32)/t17-,18-,19-,22-/m1/s1.

What are the key properties of 2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid?

2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 487.55 g/mol, XLogP of 0.16, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 7050120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).