2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid

C26H27N5O10 — CID 59763575

About 2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid

2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid (PubChem CID 59763575) has the molecular formula C26H27N5O10 and a molecular weight of 569.53 g/mol. Its IUPAC name is 2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid
• PubChem CID: 59763575
• Molecular Formula: C26H27N5O10
• Molecular Weight: 569.53 g/mol
• Exact Mass: 569.18
• IUPAC Name: 2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid
• SMILES: NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)C1O[C@@H]1C(=O)NCC(=O)O)C1Cc2ccccc2C1
• InChI: InChI=1S/C26H27N5O10/c27-23(35)20(15-9-13-3-1-2-4-14(13)10-15)30-24(36)16(7-12-5-6-18(32)17(8-12)31(39)40)29-26(38)22-21(41-22)25(37)28-11-19(33)34/h1-6,8,15-16,20-22,32H,7,9-11H2,(H2,27,35)(H,28,37)(H,29,38)(H,30,36)(H,33,34)/t16-,20-,21+,22?/m1/s1
• InChIKey: SOBDEQZVEIKOIN-XQXKEMQCSA-N
• XLogP: -1.32
• TPSA: 243.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid (CID 59763575) is 2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid is NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)C1O[C@@H]1C(=O)NCC(=O)O)C1Cc2ccccc2C1.

What is the InChIKey of 2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid?

The InChIKey is SOBDEQZVEIKOIN-XQXKEMQCSA-N. The full InChI is InChI=1S/C26H27N5O10/c27-23(35)20(15-9-13-3-1-2-4-14(13)10-15)30-24(36)16(7-12-5-6-18(32)17(8-12)31(39)40)29-26(38)22-21(41-22)25(37)28-11-19(33)34/h1-6,8,15-16,20-22,32H,7,9-11H2,(H2,27,35)(H,28,37)(H,29,38)(H,30,36)(H,33,34)/t16-,20-,21+,22?/m1/s1.

What are the key properties of 2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid?

2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid has a molecular weight of 569.53 g/mol, XLogP of -1.32, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-[[(2R)-1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 59763575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).