2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide

C37H59N7O7S — CID 150237324

IUPAC2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)C(C(C)C)N1C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1C
InChIInChI=1S/C37H59N7O7S/c1-10-38-36(50)31(23(6)7)44-24(8)32(46)42-28(19-25-14-12-11-13-15-25)34(48)43-30(22(4)5)35(49)39-20-29(45)40-27(18-21(2)3)33(47)41-26(37(44)51)16-17-52-9/h11-15,21-24,26-28,30-31H,10,16-20H2,1-9H3,(H,38,50)(H,39,49)(H,40,45)(H,41,47)(H,42,46)(H,43,48)/t24-,26-,27-,28-,30-,31?/m0/s1
InChIKeyFWUBERGNLCHEFB-NLLOUYCPSA-N
MW745.99 g/mol
LogP1.13
Rot. Bonds12

About 2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide

2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide (PubChem CID 150237324) has the molecular formula C37H59N7O7S and a molecular weight of 745.99 g/mol. Its IUPAC name is 2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide
PubChem CID150237324
Molecular FormulaC37H59N7O7S
Molecular Weight745.99 g/mol
Exact Mass745.42
IUPAC Name2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)C(C(C)C)N1C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1C
InChIInChI=1S/C37H59N7O7S/c1-10-38-36(50)31(23(6)7)44-24(8)32(46)42-28(19-25-14-12-11-13-15-25)34(48)43-30(22(4)5)35(49)39-20-29(45)40-27(18-21(2)3)33(47)41-26(37(44)51)16-17-52-9/h11-15,21-24,26-28,30-31H,10,16-20H2,1-9H3,(H,38,50)(H,39,49)(H,40,45)(H,41,47)(H,42,46)(H,43,48)/t24-,26-,27-,28-,30-,31?/m0/s1
InChIKeyFWUBERGNLCHEFB-NLLOUYCPSA-N
XLogP1.13
TPSA194.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.99
LogP ≤ 51.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide with MolForge

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Related Compounds

(3S,9S,12S,15S,18S,24S)-9-benzyl-18-(2-methylpropyl)-12-(2-methylsulfanylethyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 23655167
(3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 177470875
15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 163114463
2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide
CID 151891318
methyl (2Z,5S,11S,14S)-14-benzyl-11-(2-methylpropyl)-6,9,12,15,18-pentaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-ene-2-carboxylate
CID 102353441
15-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-3-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 73108759
2-[17-benzyl-8-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 162972929
3-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-benzyl-17,20-bis(2-carboxyethyl)-14-(carboxymethyl)-23-[(1R)-1-hydroxyethyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 177376395
(3S,9S,12S,15S,18S,21R,24S,27S,30S)-24,27-dibenzyl-9,18-bis[(2S)-butan-2-yl]-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CID 163095840
(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
(3S,6S,9S,12S,15S)-12-benzyl-3,15-bis[(1S)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162911373

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide?
The IUPAC name of 2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide (CID 150237324) is 2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide.
What is the SMILES notation for 2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide?
The canonical SMILES for 2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide is CCNC(=O)C(C(C)C)N1C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1C.
What is the InChIKey of 2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide?
The InChIKey is FWUBERGNLCHEFB-NLLOUYCPSA-N. The full InChI is InChI=1S/C37H59N7O7S/c1-10-38-36(50)31(23(6)7)44-24(8)32(46)42-28(19-25-14-12-11-13-15-25)34(48)43-30(22(4)5)35(49)39-20-29(45)40-27(18-21(2)3)33(47)41-26(37(44)51)16-17-52-9/h11-15,21-24,26-28,30-31H,10,16-20H2,1-9H3,(H,38,50)(H,39,49)(H,40,45)(H,41,47)(H,42,46)(H,43,48)/t24-,26-,27-,28-,30-,31?/m0/s1.
What are the key properties of 2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide?
2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide has a molecular weight of 745.99 g/mol, XLogP of 1.13, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,8S,14S,17S)-5-benzyl-2-methyl-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-1-yl]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 150237324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).