[2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

C48H50N10O8 — CID 135314900

About [2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

[2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (PubChem CID 135314900) has the molecular formula C48H50N10O8 and a molecular weight of 894.99 g/mol. Its IUPAC name is [2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• PubChem CID: 135314900
• Molecular Formula: C48H50N10O8
• Molecular Weight: 894.99 g/mol
• Exact Mass: 894.38
• IUPAC Name: [2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• SMILES: O=C(O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc4nc(-c5ccc6nc([C@@H]7C[C@H]8C[C@H]8N7C(=O)C(NC(=O)O)C7CCOCC7)[nH]c6c5)ccc4n3)cc2[nH]1)C1CCOCC1
• InChI: InChI=1S/C48H50N10O8/c59-45(41(55-47(61)62)23-9-13-65-14-10-23)57-37-19-27(37)21-39(57)43-51-33-3-1-25(17-35(33)53-43)29-5-7-32-31(49-29)8-6-30(50-32)26-2-4-34-36(18-26)54-44(52-34)40-22-28-20-38(28)58(40)46(60)42(56-48(63)64)24-11-15-66-16-12-24/h1-8,17-18,23-24,27-28,37-42,55-56H,9-16,19-22H2,(H,51,53)(H,52,54)(H,61,62)(H,63,64)/t27-,28-,37-,38-,39+,40+,41?,42?/m1/s1
• InChIKey: MTROVOVTGXJSBX-RIPBEAMDSA-N
• XLogP: 6.17
• TPSA: 240.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.99
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The IUPAC name of [2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (CID 135314900) is [2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

What is the SMILES notation for [2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The canonical SMILES for [2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is O=C(O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc4nc(-c5ccc6nc([C@@H]7C[C@H]8C[C@H]8N7C(=O)C(NC(=O)O)C7CCOCC7)[nH]c6c5)ccc4n3)cc2[nH]1)C1CCOCC1.

What is the InChIKey of [2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The InChIKey is MTROVOVTGXJSBX-RIPBEAMDSA-N. The full InChI is InChI=1S/C48H50N10O8/c59-45(41(55-47(61)62)23-9-13-65-14-10-23)57-37-19-27(37)21-39(57)43-51-33-3-1-25(17-35(33)53-43)29-5-7-32-31(49-29)8-6-30(50-32)26-2-4-34-36(18-26)54-44(52-34)40-22-28-20-38(28)58(40)46(60)42(56-48(63)64)24-11-15-66-16-12-24/h1-8,17-18,23-24,27-28,37-42,55-56H,9-16,19-22H2,(H,51,53)(H,52,54)(H,61,62)(H,63,64)/t27-,28-,37-,38-,39+,40+,41?,42?/m1/s1.

What are the key properties of [2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

[2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid has a molecular weight of 894.99 g/mol, XLogP of 6.17, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1R,3S,5R)-3-[6-[6-[2-[(1R,3S,5R)-2-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 135314900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).