tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate

C43H52N6O5 — CID 134594082

About tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate

tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate (PubChem CID 134594082) has the molecular formula C43H52N6O5 and a molecular weight of 732.93 g/mol. Its IUPAC name is tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate
• PubChem CID: 134594082
• Molecular Formula: C43H52N6O5
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.40
• IUPAC Name: tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate
• SMILES: CCC(C)CC(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC(COC)CN6C(=O)OC(C)(C)C)nc54)cc2-3)[nH]1
• InChI: InChI=1S/C43H52N6O5/c1-8-24(2)14-38(50)48-20-25(3)13-35(48)40-44-19-34(46-40)28-9-11-30-29(16-28)23-53-37-18-31-27(17-32(30)37)10-12-33-39(31)47-41(45-33)36-15-26(22-52-7)21-49(36)42(51)54-43(4,5)6/h9-12,16-19,24-26,35-36H,8,13-15,20-23H2,1-7H3,(H,44,46)(H,45,47)/t24?,25-,26?,35?,36-/m0/s1
• InChIKey: UKIBYUULLGWCRL-OQBSATTOSA-N
• XLogP: 8.96
• TPSA: 125.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate (CID 134594082) is tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate is CCC(C)CC(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC(COC)CN6C(=O)OC(C)(C)C)nc54)cc2-3)[nH]1.

What is the InChIKey of tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate?

The InChIKey is UKIBYUULLGWCRL-OQBSATTOSA-N. The full InChI is InChI=1S/C43H52N6O5/c1-8-24(2)14-38(50)48-20-25(3)13-35(48)40-44-19-34(46-40)28-9-11-30-29(16-28)23-53-37-18-31-27(17-32(30)37)10-12-33-39(31)47-41(45-33)36-15-26(22-52-7)21-49(36)42(51)54-43(4,5)6/h9-12,16-19,24-26,35-36H,8,13-15,20-23H2,1-7H3,(H,44,46)(H,45,47)/t24?,25-,26?,35?,36-/m0/s1.

What are the key properties of tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate?

tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate has a molecular weight of 732.93 g/mol, XLogP of 8.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134594082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).