methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C51H64N8O8 — CID 155196247

About methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 155196247) has the molecular formula C51H64N8O8 and a molecular weight of 917.12 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 155196247
• Molecular Formula: C51H64N8O8
• Molecular Weight: 917.12 g/mol
• Exact Mass: 916.48
• IUPAC Name: methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: CCC[C@H]1[C@@H](C)C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](CC)N7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)nc65)cc3-4)[nH]2)N1C(=O)C(NC(=O)OC)C(C)C
• InChI: InChI=1S/C51H64N8O8/c1-8-10-39-28(5)21-41(59(39)48(60)43(27(3)4)56-50(62)64-6)46-52-25-38(54-46)31-11-14-34-32(22-31)26-67-42-24-35-30(23-36(34)42)12-15-37-45(35)55-47(53-37)40-16-13-33(9-2)58(40)49(61)44(57-51(63)65-7)29-17-19-66-20-18-29/h11-12,14-15,22-25,27-29,33,39-41,43-44H,8-10,13,16-21,26H2,1-7H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t28-,33-,39-,40-,41-,43?,44-/m0/s1
• InChIKey: MDXWCXPWOZWPDW-WZNFNHDESA-N
• XLogP: 8.72
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.12
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 155196247) is methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is CCC[C@H]1[C@@H](C)C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](CC)N7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)nc65)cc3-4)[nH]2)N1C(=O)C(NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is MDXWCXPWOZWPDW-WZNFNHDESA-N. The full InChI is InChI=1S/C51H64N8O8/c1-8-10-39-28(5)21-41(59(39)48(60)43(27(3)4)56-50(62)64-6)46-52-25-38(54-46)31-11-14-34-32(22-31)26-67-42-24-35-30(23-36(34)42)12-15-37-45(35)55-47(53-37)40-16-13-33(9-2)58(40)49(61)44(57-51(63)65-7)29-17-19-66-20-18-29/h11-12,14-15,22-25,27-29,33,39-41,43-44H,8-10,13,16-21,26H2,1-7H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t28-,33-,39-,40-,41-,43?,44-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 917.12 g/mol, XLogP of 8.72, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,4S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methyl-5-propylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 155196247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).