(3S)-2-N-[1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-3-N-(3-hydroxypropyl)oxirane-2,3-dicarboxamide

C27H31N5O9 — CID 163637912

About (3S)-2-N-[1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-3-N-(3-hydroxypropyl)oxirane-2,3-dicarboxamide

(3S)-2-N-[1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-3-N-(3-hydroxypropyl)oxirane-2,3-dicarboxamide (PubChem CID 163637912) has the molecular formula C27H31N5O9 and a molecular weight of 569.57 g/mol. Its IUPAC name is (3S)-2-N-[1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-3-N-(3-hydroxypropyl)oxirane-2,3-dicarboxamide.

Molecular Properties

• Compound Name: (3S)-2-N-[1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-3-N-(3-hydroxypropyl)oxirane-2,3-dicarboxamide
• PubChem CID: 163637912
• Molecular Formula: C27H31N5O9
• Molecular Weight: 569.57 g/mol
• Exact Mass: 569.21
• IUPAC Name: (3S)-2-N-[1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-3-N-(3-hydroxypropyl)oxirane-2,3-dicarboxamide
• SMILES: NC(=O)[C@H](NC(=O)C(Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)C1O[C@@H]1C(=O)NCCCO)C1Cc2ccccc2C1
• InChI: InChI=1S/C27H31N5O9/c28-24(35)21(17-12-15-4-1-2-5-16(15)13-17)31-25(36)18(10-14-6-7-20(34)19(11-14)32(39)40)30-27(38)23-22(41-23)26(37)29-8-3-9-33/h1-2,4-7,11,17-18,21-23,33-34H,3,8-10,12-13H2,(H2,28,35)(H,29,37)(H,30,38)(H,31,36)/t18?,21-,22+,23?/m1/s1
• InChIKey: IBUCWCIDNZOPGJ-IKNBJCKTSA-N
• XLogP: -1.02
• TPSA: 226.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3S)-2-N-[1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-3-N-(3-hydroxypropyl)oxirane-2,3-dicarboxamide?

The IUPAC name of (3S)-2-N-[1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-3-N-(3-hydroxypropyl)oxirane-2,3-dicarboxamide (CID 163637912) is (3S)-2-N-[1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-3-N-(3-hydroxypropyl)oxirane-2,3-dicarboxamide.

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

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

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

The InChIKey is IBUCWCIDNZOPGJ-IKNBJCKTSA-N. The full InChI is InChI=1S/C27H31N5O9/c28-24(35)21(17-12-15-4-1-2-5-16(15)13-17)31-25(36)18(10-14-6-7-20(34)19(11-14)32(39)40)30-27(38)23-22(41-23)26(37)29-8-3-9-33/h1-2,4-7,11,17-18,21-23,33-34H,3,8-10,12-13H2,(H2,28,35)(H,29,37)(H,30,38)(H,31,36)/t18?,21-,22+,23?/m1/s1.

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

(3S)-2-N-[1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-3-N-(3-hydroxypropyl)oxirane-2,3-dicarboxamide has a molecular weight of 569.57 g/mol, XLogP of -1.02, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-N-[1-[[(1R)-2-amino-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-3-N-(3-hydroxypropyl)oxirane-2,3-dicarboxamide is sourced from PubChem (CID 163637912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).