(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C103H105F4N13O15 — CID 158847288

About (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 158847288) has the molecular formula C103H105F4N13O15 and a molecular weight of 1841.04 g/mol. Its IUPAC name is (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 158847288
• Molecular Formula: C103H105F4N13O15
• Molecular Weight: 1841.04 g/mol
• Exact Mass: 1839.78
• IUPAC Name: (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CCCC6)[nH]5)ccc3-4)cc2C1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc3-4)cc2C1)[C@@H](C)OC
• InChI: InChI=1S/C51H51F2N7O7.C42H43F2N5O4.C10H11NO4/c1-27(65-2)43(57-49(63)66-3)48(62)60-34-16-12-32(22-34)45(60)40-25-33-21-29(15-19-39(33)55-40)30-13-17-35-36-18-14-31(24-38(36)51(52,53)37(35)23-30)41-26-54-46(56-41)42-11-8-20-59(42)47(61)44(58-50(64)67-4)28-9-6-5-7-10-28;1-22(52-2)37(48-41(51)53-3)40(50)49-29-12-8-27(17-29)38(49)35-20-28-16-24(11-15-34(28)46-35)25-9-13-30-31-14-10-26(19-33(31)42(43,44)32(30)18-25)36-21-45-39(47-36)23-6-4-5-7-23;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h5-7,9-10,13-15,17-19,21,23-24,26-27,32,34,42-45H,8,11-12,16,20,22,25H2,1-4H3,(H,54,56)(H,57,63)(H,58,64);9-11,13-16,18-19,21-23,27,29,37-38H,4-8,12,17,20H2,1-3H3,(H,45,47)(H,48,51);2-6,8H,1H3,(H,11,14)(H,12,13)/t27-,32-,34-,42+,43+,44-,45+;22-,27-,29-,37+,38+;8-/m111/s1
• InChIKey: IYZLRXSPBPTWNZ-CDKWUBITSA-N
• XLogP: 17.85
• TPSA: 352.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1841.04
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 158847288) is (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CCCC6)[nH]5)ccc3-4)cc2C1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc3-4)cc2C1)[C@@H](C)OC.

What is the InChIKey of (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is IYZLRXSPBPTWNZ-CDKWUBITSA-N. The full InChI is InChI=1S/C51H51F2N7O7.C42H43F2N5O4.C10H11NO4/c1-27(65-2)43(57-49(63)66-3)48(62)60-34-16-12-32(22-34)45(60)40-25-33-21-29(15-19-39(33)55-40)30-13-17-35-36-18-14-31(24-38(36)51(52,53)37(35)23-30)41-26-54-46(56-41)42-11-8-20-59(42)47(61)44(58-50(64)67-4)28-9-6-5-7-10-28;1-22(52-2)37(48-41(51)53-3)40(50)49-29-12-8-27(17-29)38(49)35-20-28-16-24(11-15-34(28)46-35)25-9-13-30-31-14-10-26(19-33(31)42(43,44)32(30)18-25)36-21-45-39(47-36)23-6-4-5-7-23;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h5-7,9-10,13-15,17-19,21,23-24,26-27,32,34,42-45H,8,11-12,16,20,22,25H2,1-4H3,(H,54,56)(H,57,63)(H,58,64);9-11,13-16,18-19,21-23,27,29,37-38H,4-8,12,17,20H2,1-3H3,(H,45,47)(H,48,51);2-6,8H,1H3,(H,11,14)(H,12,13)/t27-,32-,34-,42+,43+,44-,45+;22-,27-,29-,37+,38+;8-/m111/s1.

What are the key properties of (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 1841.04 g/mol, XLogP of 17.85, 22 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158847288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).