methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C49H55N9O8 — CID 58498921

About methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 58498921) has the molecular formula C49H55N9O8 and a molecular weight of 898.03 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 58498921
• Molecular Formula: C49H55N9O8
• Molecular Weight: 898.03 g/mol
• Exact Mass: 897.42
• IUPAC Name: methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2cnc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc3n2)C1)C1CCOCC1
• InChI: InChI=1S/C49H55N9O8/c1-63-48(61)55-43(28-9-13-65-14-10-28)46(59)57-39-19-31(39)21-41(57)36-18-33(23-50-36)38-24-51-35-17-30(7-8-34(35)53-38)26-3-5-27(6-4-26)37-25-52-45(54-37)42-22-32-20-40(32)58(42)47(60)44(56-49(62)64-2)29-11-15-66-16-12-29/h3-8,17,23-25,28-29,31-32,39-44H,9-16,18-22H2,1-2H3,(H,52,54)(H,55,61)(H,56,62)/t31-,32-,39-,40-,41+,42+,43+,44+/m1/s1
• InChIKey: LNHFFCNGECGZHU-TVEXNYEWSA-N
• XLogP: 5.83
• TPSA: 202.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.03
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 58498921) is methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2cnc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc3n2)C1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is LNHFFCNGECGZHU-TVEXNYEWSA-N. The full InChI is InChI=1S/C49H55N9O8/c1-63-48(61)55-43(28-9-13-65-14-10-28)46(59)57-39-19-31(39)21-41(57)36-18-33(23-50-36)38-24-51-35-17-30(7-8-34(35)53-38)26-3-5-27(6-4-26)37-25-52-45(54-37)42-22-32-20-40(32)58(42)47(60)44(56-49(62)64-2)29-11-15-66-16-12-29/h3-8,17,23-25,28-29,31-32,39-44H,9-16,18-22H2,1-2H3,(H,52,54)(H,55,61)(H,56,62)/t31-,32-,39-,40-,41+,42+,43+,44+/m1/s1.

What are the key properties of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 898.03 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58498921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).