tert-butyl (2S,4S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate

C45H55N7O7 — CID 86688377

About tert-butyl (2S,4S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 86688377) has the molecular formula C45H55N7O7 and a molecular weight of 805.98 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 86688377
• Molecular Formula: C45H55N7O7
• Molecular Weight: 805.98 g/mol
• Exact Mass: 805.42
• IUPAC Name: tert-butyl (2S,4S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](COC)CN6C(=O)OC(C)(C)C)nc54)cc2-3)[nH]1
• InChI: InChI=1S/C45H55N7O7/c1-9-25(3)38(50-43(54)57-8)42(53)51-20-24(2)14-35(51)40-46-19-34(48-40)28-10-12-30-29(16-28)23-58-37-18-31-27(17-32(30)37)11-13-33-39(31)49-41(47-33)36-15-26(22-56-7)21-52(36)44(55)59-45(4,5)6/h10-13,16-19,24-26,35-36,38H,9,14-15,20-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,54)/t24-,25+,26-,35-,36-,38-/m0/s1
• InChIKey: RWCXMSFONXBDEA-XHEMNKGSSA-N
• XLogP: 8.29
• TPSA: 164.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.98
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,4S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate (CID 86688377) is tert-butyl (2S,4S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,4S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate is CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](COC)CN6C(=O)OC(C)(C)C)nc54)cc2-3)[nH]1.

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

The InChIKey is RWCXMSFONXBDEA-XHEMNKGSSA-N. The full InChI is InChI=1S/C45H55N7O7/c1-9-25(3)38(50-43(54)57-8)42(53)51-20-24(2)14-35(51)40-46-19-34(48-40)28-10-12-30-29(16-28)23-58-37-18-31-27(17-32(30)37)11-13-33-39(31)49-41(47-33)36-15-26(22-56-7)21-52(36)44(55)59-45(4,5)6/h10-13,16-19,24-26,35-36,38H,9,14-15,20-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,54)/t24-,25+,26-,35-,36-,38-/m0/s1.

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

tert-butyl (2S,4S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 805.98 g/mol, XLogP of 8.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86688377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).