formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C102H117N13O18 — CID 157183157

About formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157183157) has the molecular formula C102H117N13O18 and a molecular weight of 1813.13 g/mol. Its IUPAC name is formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 157183157
• Molecular Formula: C102H117N13O18
• Molecular Weight: 1813.13 g/mol
• Exact Mass: 1811.86
• IUPAC Name: formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)OC=O)c1ccccc1.COC[C@@H]1CC[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c(cc3-4)CCC3=C5CC([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)=N3)[nH]2)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(cc3-4)CCC3=C5CC([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)=N3)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
• InChI: InChI=1S/C50H57N7O8.C41H49N5O5.C11H11NO5/c1-27(2)44(54-49(60)63-5)48(59)57-28(3)12-17-41(57)39-21-36-35-22-43-37(20-31(35)14-16-38(36)52-39)34-15-13-32(19-33(34)26-65-43)40-23-51-46(53-40)42-18-29(25-62-4)24-56(42)47(58)45(55-50(61)64-6)30-10-8-7-9-11-30;1-22(2)38(45-41(48)50-5)40(47)46-23(3)6-13-36(46)34-17-31-30-18-37-32(16-25(30)10-12-33(31)43-34)29-11-9-26(15-28(29)21-51-37)35-19-42-39(44-35)27-8-7-24(14-27)20-49-4;1-16-11(15)12-9(10(14)17-7-13)8-5-3-2-4-6-8/h7-11,13,15,19-20,22-23,27-29,41-42,44-45H,12,14,16-18,21,24-26H2,1-6H3,(H,51,53)(H,54,60)(H,55,61);9,11,15-16,18-19,22-24,27,36,38H,6-8,10,12-14,17,20-21H2,1-5H3,(H,42,44)(H,45,48);2-7,9H,1H3,(H,12,15)/t28-,29-,41-,42-,44-,45+;23-,24+,27-,36-,38-;9-/m001/s1
• InChIKey: AOUJXIUXVFPNOW-QEOJYAJRSA-N
• XLogP: 15.74
• TPSA: 376.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1813.13
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157183157) is formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](C(=O)OC=O)c1ccccc1.COC[C@@H]1CC[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c(cc3-4)CCC3=C5CC([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)=N3)[nH]2)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(cc3-4)CCC3=C5CC([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)=N3)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1.

What is the InChIKey of formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AOUJXIUXVFPNOW-QEOJYAJRSA-N. The full InChI is InChI=1S/C50H57N7O8.C41H49N5O5.C11H11NO5/c1-27(2)44(54-49(60)63-5)48(59)57-28(3)12-17-41(57)39-21-36-35-22-43-37(20-31(35)14-16-38(36)52-39)34-15-13-32(19-33(34)26-65-43)40-23-51-46(53-40)42-18-29(25-62-4)24-56(42)47(58)45(55-50(61)64-6)30-10-8-7-9-11-30;1-22(2)38(45-41(48)50-5)40(47)46-23(3)6-13-36(46)34-17-31-30-18-37-32(16-25(30)10-12-33(31)43-34)29-11-9-26(15-28(29)21-51-37)35-19-42-39(44-35)27-8-7-24(14-27)20-49-4;1-16-11(15)12-9(10(14)17-7-13)8-5-3-2-4-6-8/h7-11,13,15,19-20,22-23,27-29,41-42,44-45H,12,14,16-18,21,24-26H2,1-6H3,(H,51,53)(H,54,60)(H,55,61);9,11,15-16,18-19,22-24,27,36,38H,6-8,10,12-14,17,20-21H2,1-5H3,(H,42,44)(H,45,48);2-7,9H,1H3,(H,12,15)/t28-,29-,41-,42-,44-,45+;23-,24+,27-,36-,38-;9-/m001/s1.

What are the key properties of formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1813.13 g/mol, XLogP of 15.74, 23 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for formyl (2R)-2-(methoxycarbonylamino)-2-phenylacetate;methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157183157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).