tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

C29H37ClN4O7 — CID 163586485

About tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (PubChem CID 163586485) has the molecular formula C29H37ClN4O7 and a molecular weight of 589.09 g/mol. Its IUPAC name is tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
• PubChem CID: 163586485
• Molecular Formula: C29H37ClN4O7
• Molecular Weight: 589.09 g/mol
• Exact Mass: 588.24
• IUPAC Name: tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
• SMILES: C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(O)Cl)C(=O)C(N)=O
• InChI: InChI=1S/C29H37ClN4O7/c1-5-6-11-19(23(35)24(31)36)32-25(37)22-20-18(29(20,30)40)14-34(22)26(38)21(33-27(39)41-28(2,3)4)17-12-15-9-7-8-10-16(15)13-17/h5,7-10,17-22,40H,1,6,11-14H2,2-4H3,(H2,31,36)(H,32,37)(H,33,39)/t18-,19?,20-,21?,22-,29?/m0/s1
• InChIKey: GLXVEEGVNRVOMV-RXNQUMFNSA-N
• XLogP: 1.18
• TPSA: 168.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.09
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (CID 163586485) is tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(O)Cl)C(=O)C(N)=O.

What is the InChIKey of tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The InChIKey is GLXVEEGVNRVOMV-RXNQUMFNSA-N. The full InChI is InChI=1S/C29H37ClN4O7/c1-5-6-11-19(23(35)24(31)36)32-25(37)22-20-18(29(20,30)40)14-34(22)26(38)21(33-27(39)41-28(2,3)4)17-12-15-9-7-8-10-16(15)13-17/h5,7-10,17-22,40H,1,6,11-14H2,2-4H3,(H2,31,36)(H,32,37)(H,33,39)/t18-,19?,20-,21?,22-,29?/m0/s1.

What are the key properties of tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate has a molecular weight of 589.09 g/mol, XLogP of 1.18, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(1S,2S,5R)-2-[(1-amino-1,2-dioxohept-6-en-3-yl)carbamoyl]-6-chloro-6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 163586485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).