methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H54ClN9O7S — CID 90299777

About methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90299777) has the molecular formula C49H54ClN9O7S and a molecular weight of 948.55 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90299777
• Molecular Formula: C49H54ClN9O7S
• Molecular Weight: 948.55 g/mol
• Exact Mass: 947.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OC(c2ccc(Cl)s2)n2c-4c(c4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc42)CC3)[nH]1)C(C)C
• InChI: InChI=1S/C49H54ClN9O7S/c1-24(2)40(55-48(62)64-5)45(60)57-17-7-9-34(57)43-51-22-31(53-43)26-12-14-33-30(20-26)29-13-11-27-19-28(21-36-39(27)42(29)59(33)47(66-36)37-15-16-38(50)67-37)32-23-52-44(54-32)35-10-8-18-58(35)46(61)41(25(3)4)56-49(63)65-6/h12,14-16,19-25,34-35,40-41,47H,7-11,13,17-18H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t34-,35-,40-,41-,47?/m0/s1
• InChIKey: RNXKXBDJJRIKCP-HPFGYXLMSA-N
• XLogP: 8.93
• TPSA: 188.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.55
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90299777) is methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OC(c2ccc(Cl)s2)n2c-4c(c4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc42)CC3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RNXKXBDJJRIKCP-HPFGYXLMSA-N. The full InChI is InChI=1S/C49H54ClN9O7S/c1-24(2)40(55-48(62)64-5)45(60)57-17-7-9-34(57)43-51-22-31(53-43)26-12-14-33-30(20-26)29-13-11-27-19-28(21-36-39(27)42(29)59(33)47(66-36)37-15-16-38(50)67-37)32-23-52-44(54-32)35-10-8-18-58(35)46(61)41(25(3)4)56-49(63)65-6/h12,14-16,19-25,34-35,40-41,47H,7-11,13,17-18H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t34-,35-,40-,41-,47?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 948.55 g/mol, XLogP of 8.93, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[17-(5-chlorothiophen-2-yl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-16-oxa-1-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),11(19),12,14-heptaen-13-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90299777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).