tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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

C44H53N7O7 — CID 90132763

About tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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 90132763) has the molecular formula C44H53N7O7 and a molecular weight of 791.95 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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: 90132763
• Molecular Formula: C44H53N7O7
• Molecular Weight: 791.95 g/mol
• Exact Mass: 791.40
• IUPAC Name: tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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: COC[C@H]1C[C@@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc(C6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-5)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C44H53N7O7/c1-23(2)37(49-42(53)56-8)41(52)50-19-24(3)13-34(50)39-45-18-33(47-39)27-9-11-29-28(15-27)22-57-36-17-30-26(16-31(29)36)10-12-32-38(30)48-40(46-32)35-14-25(21-55-7)20-51(35)43(54)58-44(4,5)6/h9-12,15-18,23-25,34-35,37H,13-14,19-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,53)/t24-,25-,34?,35-,37-/m0/s1
• InChIKey: SSGYJFSKVBKTAW-UDEUPMKZSA-N
• XLogP: 7.90
• TPSA: 164.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.95
LogP ≤ 5	7.90
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-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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 90132763) is tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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 COC[C@H]1C[C@@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc(C6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-5)[nH]2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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 SSGYJFSKVBKTAW-UDEUPMKZSA-N. The full InChI is InChI=1S/C44H53N7O7/c1-23(2)37(49-42(53)56-8)41(52)50-19-24(3)13-34(50)39-45-18-33(47-39)27-9-11-29-28(15-27)22-57-36-17-30-26(16-31(29)36)10-12-32-38(30)48-40(46-32)35-14-25(21-55-7)20-51(35)43(54)58-44(4,5)6/h9-12,15-18,23-25,34-35,37H,13-14,19-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,53)/t24-,25-,34?,35-,37-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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 791.95 g/mol, XLogP of 7.90, 8 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-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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 90132763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).