methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate

C43H52N6O6 — CID 58462561

IUPACmethyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCCOCc2cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C)C(C)C)[nH]5)ccc4c3)ccc2NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C43H52N6O6/c1-26(2)27(3)41(51)48-18-7-10-37(48)39-44-24-36(45-39)32-15-14-29-21-28(12-13-30(29)22-32)31-16-17-34-33(23-31)25-55-20-6-5-9-35(47-43(53)54-4)42(52)49-19-8-11-38(49)40(50)46-34/h12-17,21-24,26-27,35,37-38H,5-11,18-20,25H2,1-4H3,(H,44,45)(H,46,50)(H,47,53)/t27-,35-,37-,38-/m0/s1
InChIKeyWOVNRNLJZDKDPQ-VPLFCZPRSA-N
MW748.93 g/mol
LogP7.21
Rot. Bonds6

About methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate

methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate (PubChem CID 58462561) has the molecular formula C43H52N6O6 and a molecular weight of 748.93 g/mol. Its IUPAC name is methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate
PubChem CID58462561
Molecular FormulaC43H52N6O6
Molecular Weight748.93 g/mol
Exact Mass748.39
IUPAC Namemethyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCCOCc2cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C)C(C)C)[nH]5)ccc4c3)ccc2NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C43H52N6O6/c1-26(2)27(3)41(51)48-18-7-10-37(48)39-44-24-36(45-39)32-15-14-29-21-28(12-13-30(29)22-32)31-16-17-34-33(23-31)25-55-20-6-5-9-35(47-43(53)54-4)42(52)49-19-8-11-38(49)40(50)46-34/h12-17,21-24,26-27,35,37-38H,5-11,18-20,25H2,1-4H3,(H,44,45)(H,46,50)(H,47,53)/t27-,35-,37-,38-/m0/s1
InChIKeyWOVNRNLJZDKDPQ-VPLFCZPRSA-N
XLogP7.21
TPSA145.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate
CID 58371745
methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate
CID 56836073
methyl N-[(4S,7R)-4-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate
CID 56836559
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[c][1]benzazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53257378
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58421370
methyl N-[1-[(2S)-2-[5-[9-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126543215
methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
CID 53346015
methyl N-[(2S,11S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 66555683
methyl N-[1-[2-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620091
methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 59610730
methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 59611098
methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 126543158

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate?
The IUPAC name of methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate (CID 58462561) is methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate.
What is the SMILES notation for methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate?
The canonical SMILES for methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate is COC(=O)N[C@H]1CCCCOCc2cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C)C(C)C)[nH]5)ccc4c3)ccc2NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate?
The InChIKey is WOVNRNLJZDKDPQ-VPLFCZPRSA-N. The full InChI is InChI=1S/C43H52N6O6/c1-26(2)27(3)41(51)48-18-7-10-37(48)39-44-24-36(45-39)32-15-14-29-21-28(12-13-30(29)22-32)31-16-17-34-33(23-31)25-55-20-6-5-9-35(47-43(53)54-4)42(52)49-19-8-11-38(49)40(50)46-34/h12-17,21-24,26-27,35,37-38H,5-11,18-20,25H2,1-4H3,(H,44,45)(H,46,50)(H,47,53)/t27-,35-,37-,38-/m0/s1.
What are the key properties of methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate?
methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate has a molecular weight of 748.93 g/mol, XLogP of 7.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate is sourced from PubChem (CID 58462561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).