tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate

C44H52N6O6 — CID 158303574

About tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 158303574) has the molecular formula C44H52N6O6 and a molecular weight of 760.94 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate
• PubChem CID: 158303574
• Molecular Formula: C44H52N6O6
• Molecular Weight: 760.94 g/mol
• Exact Mass: 760.39
• IUPAC Name: tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1C(c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H](C)CN3C(=O)OC(C)(C)C)C6)[nH]2)CC[C@@H]1C)C(C)C
• InChI: InChI=1S/C44H52N6O6/c1-23(2)39(48-42(52)54-8)41(51)50-25(4)9-14-36(50)40-45-20-35(47-40)27-10-12-29-28(16-27)22-55-38-19-30-26(17-32(29)38)11-13-33-31(30)18-34(46-33)37-15-24(3)21-49(37)43(53)56-44(5,6)7/h10-13,16-17,19-20,23-25,36-37,39H,9,14-15,18,21-22H2,1-8H3,(H,45,47)(H,48,52)/t24-,25-,36?,37-,39-/m0/s1
• InChIKey: BDIQVDVDHVUONN-OTTDQPFCSA-N
• XLogP: 8.50
• TPSA: 138.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.94
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate (CID 158303574) is tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1C(c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H](C)CN3C(=O)OC(C)(C)C)C6)[nH]2)CC[C@@H]1C)C(C)C.

What is the InChIKey of tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate?

The InChIKey is BDIQVDVDHVUONN-OTTDQPFCSA-N. The full InChI is InChI=1S/C44H52N6O6/c1-23(2)39(48-42(52)54-8)41(51)50-25(4)9-14-36(50)40-45-20-35(47-40)27-10-12-29-28(16-27)22-55-38-19-30-26(17-32(29)38)11-13-33-31(30)18-34(46-33)37-15-24(3)21-49(37)43(53)56-44(5,6)7/h10-13,16-17,19-20,23-25,36-37,39H,9,14-15,18,21-22H2,1-8H3,(H,45,47)(H,48,52)/t24-,25-,36?,37-,39-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 760.94 g/mol, XLogP of 8.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[17-[2-[(5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 158303574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).