(1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

About (1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 71205740) has the molecular formula C38H37N7O5 and a molecular weight of 671.76 g/mol. Its IUPAC name is (1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name	(1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID	71205740
Molecular Formula	C38H37N7O5
Molecular Weight	671.76 g/mol
Exact Mass	671.29
IUPAC Name	(1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILES	COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(C#Cc3ccc4c(ccc5[nH]c([C@@H]6CC7C[C@H]7N6C(=O)O)nc54)c3)cc2[nH]1)C(C)C
InChI	InChI=1S/C38H37N7O5/c1-18(2)32(43-37(47)50-3)36(46)44-28-14-22(28)16-30(44)34-39-25-10-7-20(13-27(25)41-34)5-4-19-6-9-24-21(12-19)8-11-26-33(24)42-35(40-26)31-17-23-15-29(23)45(31)38(48)49/h6-13,18,22-23,28-32H,14-17H2,1-3H3,(H,39,41)(H,40,42)(H,43,47)(H,48,49)/t22-,23?,28-,29-,30+,31+,32+/m1/s1
InChIKey	XXUCMOSIWZTLSK-DXBXSTKNSA-N
XLogP	5.85
TPSA	156.54 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.76
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The IUPAC name of (1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 71205740) is (1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

What is the SMILES notation for (1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The canonical SMILES for (1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(C#Cc3ccc4c(ccc5[nH]c([C@@H]6CC7C[C@H]7N6C(=O)O)nc54)c3)cc2[nH]1)C(C)C.

What is the InChIKey of (1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The InChIKey is XXUCMOSIWZTLSK-DXBXSTKNSA-N. The full InChI is InChI=1S/C38H37N7O5/c1-18(2)32(43-37(47)50-3)36(46)44-28-14-22(28)16-30(44)34-39-25-10-7-20(13-27(25)41-34)5-4-19-6-9-24-21(12-19)8-11-26-33(24)42-35(40-26)31-17-23-15-29(23)45(31)38(48)49/h6-13,18,22-23,28-32H,14-17H2,1-3H3,(H,39,41)(H,40,42)(H,43,47)(H,48,49)/t22-,23?,28-,29-,30+,31+,32+/m1/s1.

What are the key properties of (1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

(1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 671.76 g/mol, XLogP of 5.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 71205740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).