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

C43H50N6O6 — CID 158572507

About tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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 158572507) has the molecular formula C43H50N6O6 and a molecular weight of 746.91 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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: 158572507
• Molecular Formula: C43H50N6O6
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.38
• IUPAC Name: tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c5c(ccc4cc2-3)N=C([C@@H]2C[C@H](C)CN2C(=O)OC(C)(C)C)C5)[nH]1)C(C)C
• InChI: InChI=1S/C43H50N6O6/c1-23(2)38(47-41(51)53-7)40(50)48-14-8-9-35(48)39-44-20-34(46-39)26-10-12-28-27(16-26)22-54-37-19-29-25(17-31(28)37)11-13-32-30(29)18-33(45-32)36-15-24(3)21-49(36)42(52)55-43(4,5)6/h10-13,16-17,19-20,23-24,35-36,38H,8-9,14-15,18,21-22H2,1-7H3,(H,44,46)(H,47,51)/t24-,35-,36-,38-/m0/s1
• InChIKey: YKMSJCMJUJZRIK-LAIUTMKKSA-N
• XLogP: 8.11
• TPSA: 138.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	8.11
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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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 158572507) is tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c5c(ccc4cc2-3)N=C([C@@H]2C[C@H](C)CN2C(=O)OC(C)(C)C)C5)[nH]1)C(C)C.

What is the InChIKey of tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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 YKMSJCMJUJZRIK-LAIUTMKKSA-N. The full InChI is InChI=1S/C43H50N6O6/c1-23(2)38(47-41(51)53-7)40(50)48-14-8-9-35(48)39-44-20-34(46-39)26-10-12-28-27(16-26)22-54-37-19-29-25(17-31(28)37)11-13-32-30(29)18-33(45-32)36-15-24(3)21-49(36)42(52)55-43(4,5)6/h10-13,16-17,19-20,23-24,35-36,38H,8-9,14-15,18,21-22H2,1-7H3,(H,44,46)(H,47,51)/t24-,35-,36-,38-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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 746.91 g/mol, XLogP of 8.11, 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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-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 158572507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).