(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H37Cl2N5O5 — CID 58605397

About (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58605397) has the molecular formula C29H37Cl2N5O5 and a molecular weight of 606.55 g/mol. Its IUPAC name is (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58605397
• Molecular Formula: C29H37Cl2N5O5
• Molecular Weight: 606.55 g/mol
• Exact Mass: 605.22
• IUPAC Name: (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C1Cc2ccccc2C1
• InChI: InChI=1S/C29H37Cl2N5O5/c1-28(2,3)35-27(41)34-21(17-11-15-6-4-5-7-16(15)12-17)26(40)36-13-18-20(29(18,30)31)22(36)25(39)33-19(10-14-8-9-14)23(37)24(32)38/h4-7,14,17-22H,8-13H2,1-3H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t18-,19?,20-,21-,22-/m0/s1
• InChIKey: NFHCFHLTEAUNSJ-USSJPZKSSA-N
• XLogP: 1.84
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58605397) is (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C1Cc2ccccc2C1.

What is the InChIKey of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is NFHCFHLTEAUNSJ-USSJPZKSSA-N. The full InChI is InChI=1S/C29H37Cl2N5O5/c1-28(2,3)35-27(41)34-21(17-11-15-6-4-5-7-16(15)12-17)26(40)36-13-18-20(29(18,30)31)22(36)25(39)33-19(10-14-8-9-14)23(37)24(32)38/h4-7,14,17-22H,8-13H2,1-3H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t18-,19?,20-,21-,22-/m0/s1.

What are the key properties of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 606.55 g/mol, XLogP of 1.84, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58605397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).