(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H47N5O5 — CID 59115749

About (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 59115749) has the molecular formula C33H47N5O5 and a molecular weight of 593.77 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 59115749
• Molecular Formula: C33H47N5O5
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.36
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1Cc3ccccc3C1)C2(C)C
• InChI: InChI=1S/C33H47N5O5/c1-8-12-23(27(39)29(41)34-15-9-2)35-28(40)26-24-22(33(24,6)7)18-38(26)30(42)25(36-31(43)37-32(3,4)5)21-16-19-13-10-11-14-20(19)17-21/h9-11,13-14,21-26H,2,8,12,15-18H2,1,3-7H3,(H,34,41)(H,35,40)(H2,36,37,43)/t22-,23?,24-,25-,26-/m0/s1
• InChIKey: BSFQRZIYUPSLNW-HYHFHBMOSA-N
• XLogP: 2.51
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 59115749) is (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1Cc3ccccc3C1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is BSFQRZIYUPSLNW-HYHFHBMOSA-N. The full InChI is InChI=1S/C33H47N5O5/c1-8-12-23(27(39)29(41)34-15-9-2)35-28(40)26-24-22(33(24,6)7)18-38(26)30(42)25(36-31(43)37-32(3,4)5)21-16-19-13-10-11-14-20(19)17-21/h9-11,13-14,21-26H,2,8,12,15-18H2,1,3-7H3,(H,34,41)(H,35,40)(H2,36,37,43)/t22-,23?,24-,25-,26-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 593.77 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 59115749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).