methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C47H58N8O8 — CID 134171468

About methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 134171468) has the molecular formula C47H58N8O8 and a molecular weight of 863.03 g/mol. Its IUPAC name is methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 134171468
• Molecular Formula: C47H58N8O8
• Molecular Weight: 863.03 g/mol
• Exact Mass: 862.44
• IUPAC Name: methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)C(NC(=O)OC)C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC(COC)CN6C(=O)C(NC(=O)OC)C(C)C)nc54)cc2-3)[nH]1
• InChI: InChI=1S/C47H58N8O8/c1-9-26(5)40(53-47(59)62-8)45(57)54-20-25(4)14-36(54)42-48-19-35(50-42)29-10-12-31-30(16-29)23-63-38-18-32-28(17-33(31)38)11-13-34-41(32)51-43(49-34)37-15-27(22-60-6)21-55(37)44(56)39(24(2)3)52-46(58)61-7/h10-13,16-19,24-27,36-37,39-40H,9,14-15,20-23H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t25-,26-,27?,36-,37-,39?,40?/m0/s1
• InChIKey: BGSYVFJRXPJIFF-NSRBTKOESA-N
• XLogP: 7.26
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.03
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 134171468) is methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)C(NC(=O)OC)C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC(COC)CN6C(=O)C(NC(=O)OC)C(C)C)nc54)cc2-3)[nH]1.

What is the InChIKey of methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is BGSYVFJRXPJIFF-NSRBTKOESA-N. The full InChI is InChI=1S/C47H58N8O8/c1-9-26(5)40(53-47(59)62-8)45(57)54-20-25(4)14-36(54)42-48-19-35(50-42)29-10-12-31-30(16-29)23-63-38-18-32-28(17-33(31)38)11-13-34-41(32)51-43(49-34)37-15-27(22-60-6)21-55(37)44(56)39(24(2)3)52-46(58)61-7/h10-13,16-19,24-27,36-37,39-40H,9,14-15,20-23H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t25-,26-,27?,36-,37-,39?,40?/m0/s1.

What are the key properties of methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 863.03 g/mol, XLogP of 7.26, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 134171468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).