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

C50H57N7O8 — CID 118461382

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

methyl N-[2-[(2S,4S)-2-[5-[6-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 118461382) has the molecular formula C50H57N7O8 and a molecular weight of 884.05 g/mol. Its IUPAC name is methyl N-[2-[(2S,4S)-2-[5-[6-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S,4S)-2-[5-[6-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 118461382
• Molecular Formula: C50H57N7O8
• Molecular Weight: 884.05 g/mol
• Exact Mass: 883.43
• IUPAC Name: methyl N-[2-[(2S,4S)-2-[5-[6-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(cc3-4)CCc3[nH]c([C@@H]4CC[C@H](C)C4C(=O)[C@@H](NC(=O)OC)C(C)C)nc3-5)[nH]2)N(C(=O)C(NC(=O)OC)c2ccccc2)C1
• InChI: InChI=1S/C50H57N7O8/c1-26(2)42(55-49(60)63-5)45(58)41-27(3)12-15-34(41)46-52-37-17-14-30-20-36-33-16-13-31(19-32(33)25-65-40(36)21-35(30)44(37)54-46)38-22-51-47(53-38)39-18-28(24-62-4)23-57(39)48(59)43(56-50(61)64-6)29-10-8-7-9-11-29/h7-11,13,16,19-22,26-28,34,39,41-43H,12,14-15,17-18,23-25H2,1-6H3,(H,51,53)(H,52,54)(H,55,60)(H,56,61)/t27-,28-,34+,39-,41?,42-,43?/m0/s1
• InChIKey: DHTVKMLXSWYSDZ-HMSMACGMSA-N
• XLogP: 7.84
• TPSA: 189.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.05
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-[(2S,4S)-2-[5-[6-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 118461382) is methyl N-[2-[(2S,4S)-2-[5-[6-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[(2S,4S)-2-[5-[6-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(cc3-4)CCc3[nH]c([C@@H]4CC[C@H](C)C4C(=O)[C@@H](NC(=O)OC)C(C)C)nc3-5)[nH]2)N(C(=O)C(NC(=O)OC)c2ccccc2)C1.

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

The InChIKey is DHTVKMLXSWYSDZ-HMSMACGMSA-N. The full InChI is InChI=1S/C50H57N7O8/c1-26(2)42(55-49(60)63-5)45(58)41-27(3)12-15-34(41)46-52-37-17-14-30-20-36-33-16-13-31(19-32(33)25-65-40(36)21-35(30)44(37)54-46)38-22-51-47(53-38)39-18-28(24-62-4)23-57(39)48(59)43(56-50(61)64-6)29-10-8-7-9-11-29/h7-11,13,16,19-22,26-28,34,39,41-43H,12,14-15,17-18,23-25H2,1-6H3,(H,51,53)(H,52,54)(H,55,60)(H,56,61)/t27-,28-,34+,39-,41?,42-,43?/m0/s1.

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

methyl N-[2-[(2S,4S)-2-[5-[6-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 884.05 g/mol, XLogP of 7.84, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S,4S)-2-[5-[6-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylcyclopentyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 118461382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).