methyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate

C51H62N8O5 — CID 58371703

IUPACmethyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCCOCc2[nH]c(nc2-c2ccc([C@H]3CC[C@H](c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C)C(C)C)[nH]5)cc4)N3c3ccccc3)cc2)[C@@H]2CCCN2C1=O
InChIInChI=1S/C51H62N8O5/c1-32(2)33(3)49(60)57-27-10-15-44(57)47-52-30-40(53-47)34-17-19-35(20-18-34)42-25-26-43(59(42)38-12-6-5-7-13-38)36-21-23-37(24-22-36)46-41-31-64-29-9-8-14-39(55-51(62)63-4)50(61)58-28-11-16-45(58)48(54-41)56-46/h5-7,12-13,17-24,30,32-33,39,42-45H,8-11,14-16,25-29,31H2,1-4H3,(H,52,53)(H,54,56)(H,55,62)/t33-,39-,42+,43+,44-,45-/m0/s1
InChIKeyGYWNKKQUAZCMSJ-GUXVGARFSA-N
MW867.11 g/mol
LogP9.59
Rot. Bonds9

About methyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate

methyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate (PubChem CID 58371703) has the molecular formula C51H62N8O5 and a molecular weight of 867.11 g/mol. Its IUPAC name is methyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
PubChem CID58371703
Molecular FormulaC51H62N8O5
Molecular Weight867.11 g/mol
Exact Mass866.48
IUPAC Namemethyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCCOCc2[nH]c(nc2-c2ccc([C@H]3CC[C@H](c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C)C(C)C)[nH]5)cc4)N3c3ccccc3)cc2)[C@@H]2CCCN2C1=O
InChIInChI=1S/C51H62N8O5/c1-32(2)33(3)49(60)57-27-10-15-44(57)47-52-30-40(53-47)34-17-19-35(20-18-34)42-25-26-43(59(42)38-12-6-5-7-13-38)36-21-23-37(24-22-36)46-41-31-64-29-9-8-14-39(55-51(62)63-4)50(61)58-28-11-16-45(58)48(54-41)56-46/h5-7,12-13,17-24,30,32-33,39,42-45H,8-11,14-16,25-29,31H2,1-4H3,(H,52,53)(H,54,56)(H,55,62)/t33-,39-,42+,43+,44-,45-/m0/s1
InChIKeyGYWNKKQUAZCMSJ-GUXVGARFSA-N
XLogP9.59
TPSA148.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.11
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?
The IUPAC name of methyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate (CID 58371703) is methyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?
The canonical SMILES for methyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate is COC(=O)N[C@H]1CCCCOCc2[nH]c(nc2-c2ccc([C@H]3CC[C@H](c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C)C(C)C)[nH]5)cc4)N3c3ccccc3)cc2)[C@@H]2CCCN2C1=O.
What is the InChIKey of methyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?
The InChIKey is GYWNKKQUAZCMSJ-GUXVGARFSA-N. The full InChI is InChI=1S/C51H62N8O5/c1-32(2)33(3)49(60)57-27-10-15-44(57)47-52-30-40(53-47)34-17-19-35(20-18-34)42-25-26-43(59(42)38-12-6-5-7-13-38)36-21-23-37(24-22-36)46-41-31-64-29-9-8-14-39(55-51(62)63-4)50(61)58-28-11-16-45(58)48(54-41)56-46/h5-7,12-13,17-24,30,32-33,39,42-45H,8-11,14-16,25-29,31H2,1-4H3,(H,52,53)(H,54,56)(H,55,62)/t33-,39-,42+,43+,44-,45-/m0/s1.
What are the key properties of methyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?
methyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate has a molecular weight of 867.11 g/mol, XLogP of 9.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,8S)-16-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-phenylpyrrolidin-2-yl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate is sourced from PubChem (CID 58371703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).