methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate

C50H56N8O8 — CID 154932214

About methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate

methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate (PubChem CID 154932214) has the molecular formula C50H56N8O8 and a molecular weight of 897.05 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate
• PubChem CID: 154932214
• Molecular Formula: C50H56N8O8
• Molecular Weight: 897.05 g/mol
• Exact Mass: 896.42
• IUPAC Name: methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate
• SMILES: COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NCC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
• InChI: InChI=1S/C50H56N8O8/c1-27(2)43(51-23-42(59)64-5)49(61)58-28(3)12-17-39(58)47-53-37-16-14-31-20-36-34-15-13-32(19-33(34)26-66-41(36)21-35(31)45(37)55-47)38-22-52-46(54-38)40-18-29(25-63-4)24-57(40)48(60)44(56-50(62)65-6)30-10-8-7-9-11-30/h7-11,13-16,19-22,27-29,39-40,43-44,51H,12,17-18,23-26H2,1-6H3,(H,52,54)(H,53,55)(H,56,62)/t28-,29-,39-,40-,43-,44+/m0/s1
• InChIKey: MLPXQTKPECAFDH-ZAZHJOMKSA-N
• XLogP: 7.14
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.05
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate?

The IUPAC name of methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate (CID 154932214) is methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate.

What is the SMILES notation for methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate?

The canonical SMILES for methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate is COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NCC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1.

What is the InChIKey of methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate?

The InChIKey is MLPXQTKPECAFDH-ZAZHJOMKSA-N. The full InChI is InChI=1S/C50H56N8O8/c1-27(2)43(51-23-42(59)64-5)49(61)58-28(3)12-17-39(58)47-53-37-16-14-31-20-36-34-15-13-32(19-33(34)26-66-41(36)21-35(31)45(37)55-47)38-22-52-46(54-38)40-18-29(25-63-4)24-57(40)48(60)44(56-50(62)65-6)30-10-8-7-9-11-30/h7-11,13-16,19-22,27-29,39-40,43-44,51H,12,17-18,23-26H2,1-6H3,(H,52,54)(H,53,55)(H,56,62)/t28-,29-,39-,40-,43-,44+/m0/s1.

What are the key properties of methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate?

methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate has a molecular weight of 897.05 g/mol, XLogP of 7.14, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate is sourced from PubChem (CID 154932214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).