methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C44H53N7O7 — CID 173200042

About methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 173200042) has the molecular formula C44H53N7O7 and a molecular weight of 791.95 g/mol. Its IUPAC name is methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 173200042
• Molecular Formula: C44H53N7O7
• Molecular Weight: 791.95 g/mol
• Exact Mass: 791.40
• IUPAC Name: methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)CC(C)C)nc65)cc3-4)[nH]2)N(C(=O)[C@@H](NC(=O)OC)[C@H](C)OC)C1
• InChI: InChI=1S/C44H53N7O7/c1-23(2)14-38(52)51-24(3)8-13-35(51)42-46-33-12-10-27-17-32-30-11-9-28(16-29(30)22-58-37(32)18-31(27)40(33)48-42)34-19-45-41(47-34)36-15-26(21-55-5)20-50(36)43(53)39(25(4)56-6)49-44(54)57-7/h9-12,16-19,23-26,35-36,39H,8,13-15,20-22H2,1-7H3,(H,45,47)(H,46,48)(H,49,54)/t24-,25-,26-,35-,36-,39-/m0/s1
• InChIKey: FFQGRLUDCAGTLA-CODUYWIZSA-N
• XLogP: 7.06
• TPSA: 164.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.95
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 173200042) is methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)CC(C)C)nc65)cc3-4)[nH]2)N(C(=O)[C@@H](NC(=O)OC)[C@H](C)OC)C1.

What is the InChIKey of methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is FFQGRLUDCAGTLA-CODUYWIZSA-N. The full InChI is InChI=1S/C44H53N7O7/c1-23(2)14-38(52)51-24(3)8-13-35(51)42-46-33-12-10-27-17-32-30-11-9-28(16-29(30)22-58-37(32)18-31(27)40(33)48-42)34-19-45-41(47-34)36-15-26(21-55-5)20-50(36)43(53)39(25(4)56-6)49-44(54)57-7/h9-12,16-19,23-26,35-36,39H,8,13-15,20-22H2,1-7H3,(H,45,47)(H,46,48)(H,49,54)/t24-,25-,26-,35-,36-,39-/m0/s1.

What are the key properties of methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 791.95 g/mol, XLogP of 7.06, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S,5S)-5-methyl-1-(3-methylbutanoyl)pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 173200042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).