methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C82H94N10O10 — CID 159718687

IUPACmethyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@H]3CC[C@@H](CCO)C3)[nH]2)ccc1-4)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@H]3CC[C@@H](CCO)C3)[nH]2)ccc1-4)C(C)C
InChIInChI=1S/2C41H47N5O5/c2*1-22(2)38(45-41(49)50-4)40(48)46-23(3)5-12-36(46)34-18-31-30-19-37-32(17-25(30)9-11-33(31)43-34)29-10-8-26(16-28(29)21-51-37)35-20-42-39(44-35)27-7-6-24(15-27)13-14-47/h2*8-11,16-17,19-20,22-24,27,36,38,47H,5-7,12-15,18,21H2,1-4H3,(H,42,44)(H,45,49)/t2*23-,24-,27-,36-,38-/m00/s1
InChIKeyMZTGSPCJXHZPJQ-IWZRZYFJSA-N
MW1379.71 g/mol
LogP14.89
Rot. Bonds16

About methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159718687) has the molecular formula C82H94N10O10 and a molecular weight of 1379.71 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID159718687
Molecular FormulaC82H94N10O10
Molecular Weight1379.71 g/mol
Exact Mass1378.72
IUPAC Namemethyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@H]3CC[C@@H](CCO)C3)[nH]2)ccc1-4)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@H]3CC[C@@H](CCO)C3)[nH]2)ccc1-4)C(C)C
InChIInChI=1S/2C41H47N5O5/c2*1-22(2)38(45-41(49)50-4)40(48)46-23(3)5-12-36(46)34-18-31-30-19-37-32(17-25(30)9-11-33(31)43-34)29-10-8-26(16-28(29)21-51-37)35-20-42-39(44-35)27-7-6-24(15-27)13-14-47/h2*8-11,16-17,19-20,22-24,27,36,38,47H,5-7,12-15,18,21H2,1-4H3,(H,42,44)(H,45,49)/t2*23-,24-,27-,36-,38-/m00/s1
InChIKeyMZTGSPCJXHZPJQ-IWZRZYFJSA-N
XLogP14.89
TPSA258.28 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001379.71
LogP ≤ 514.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 147407655
methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 159952557
methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 159457633
methyl N-[(2S,3R)-1-[(2S,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 159822492
methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate
CID 161076004
methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,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]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate
CID 157470630
tert-butyl (2S,5S)-2-methyl-5-[17-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]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]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 159790794
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
methyl N-[(1R)-2-[(4S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 158203781
methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158332973
methyl (3S)-4-[(2S,5R)-2-[17-[2-[(2S,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]-5-propan-2-ylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate
CID 149497054
tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1R,3S)-3-methylcyclopentyl]-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]pyrrolidine-1-carboxylate;methane;methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 162094504

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159718687) is methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@H]3CC[C@@H](CCO)C3)[nH]2)ccc1-4)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@H]3CC[C@@H](CCO)C3)[nH]2)ccc1-4)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MZTGSPCJXHZPJQ-IWZRZYFJSA-N. The full InChI is InChI=1S/2C41H47N5O5/c2*1-22(2)38(45-41(49)50-4)40(48)46-23(3)5-12-36(46)34-18-31-30-19-37-32(17-25(30)9-11-33(31)43-34)29-10-8-26(16-28(29)21-51-37)35-20-42-39(44-35)27-7-6-24(15-27)13-14-47/h2*8-11,16-17,19-20,22-24,27,36,38,47H,5-7,12-15,18,21H2,1-4H3,(H,42,44)(H,45,49)/t2*23-,24-,27-,36-,38-/m00/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1379.71 g/mol, XLogP of 14.89, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(2-hydroxyethyl)cyclopentyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159718687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).