(4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid

C31H42N6O8S — CID 131940573

IUPAC(4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)C2CC2)Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C31H42N6O8S/c1-14(2)11-21-27(41)32-15(3)25(39)37-24(16(4)38)29(43)35-23(31(44)45)13-46-30-19(18-7-5-6-8-20(18)36-30)12-22(28(42)34-21)33-26(40)17-9-10-17/h5-8,14-17,21-24,36,38H,9-13H2,1-4H3,(H,32,41)(H,33,40)(H,34,42)(H,35,43)(H,37,39)(H,44,45)/t15-,16-,21+,22+,23+,24+/m1/s1
InChIKeyLPHFADXHBPACPL-TWBKAFHOSA-N
MW658.78 g/mol
LogP0.18
Rot. Bonds6

About (4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid

(4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid (PubChem CID 131940573) has the molecular formula C31H42N6O8S and a molecular weight of 658.78 g/mol. Its IUPAC name is (4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name(4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
PubChem CID131940573
Molecular FormulaC31H42N6O8S
Molecular Weight658.78 g/mol
Exact Mass658.28
IUPAC Name(4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)C2CC2)Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C31H42N6O8S/c1-14(2)11-21-27(41)32-15(3)25(39)37-24(16(4)38)29(43)35-23(31(44)45)13-46-30-19(18-7-5-6-8-20(18)36-30)12-22(28(42)34-21)33-26(40)17-9-10-17/h5-8,14-17,21-24,36,38H,9-13H2,1-4H3,(H,32,41)(H,33,40)(H,34,42)(H,35,43)(H,37,39)(H,44,45)/t15-,16-,21+,22+,23+,24+/m1/s1
InChIKeyLPHFADXHBPACPL-TWBKAFHOSA-N
XLogP0.18
TPSA218.82 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 50.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid with MolForge

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Related Compounds

(4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-16-(3-methoxypropanoylamino)-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
CID 131918762
(4R,7S,10R,13S,16S)-16-[[2-(2,4-difluorophenyl)acetyl]amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
CID 131895366
(4R,7S,10R,13S,16S)-16-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
CID 131927797
(4R,7S,10R,13S,16S)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-16-(3-pyrazin-2-ylpropanoylamino)-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid
CID 131919107
(1S,14S,18R,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
CID 73356081
(1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
CID 122173131
(1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
CID 131676695
N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide
CID 155562027
(3R,9S,12S,15S)-15-amino-12-[(2S)-butan-2-yl]-9-methyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxylic acid
CID 177419524
acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23724351
2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10699031
34-hydroxy-17-(1-hydroxyethyl)-23-(2-hydroxy-2-methylpropyl)-20-methyl-12-thia-10,15,18,21,24,27,30,36-octazapentacyclo[12.12.11.03,11.04,9.032,36]heptatriaconta-3(11),4,6,8-tetraene-16,19,22,26,28,31,37-heptone
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Frequently Asked Questions

What is the IUPAC name of (4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid?
The IUPAC name of (4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid (CID 131940573) is (4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid.
What is the SMILES notation for (4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid?
The canonical SMILES for (4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid is CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)C2CC2)Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O.
What is the InChIKey of (4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid?
The InChIKey is LPHFADXHBPACPL-TWBKAFHOSA-N. The full InChI is InChI=1S/C31H42N6O8S/c1-14(2)11-21-27(41)32-15(3)25(39)37-24(16(4)38)29(43)35-23(31(44)45)13-46-30-19(18-7-5-6-8-20(18)36-30)12-22(28(42)34-21)33-26(40)17-9-10-17/h5-8,14-17,21-24,36,38H,9-13H2,1-4H3,(H,32,41)(H,33,40)(H,34,42)(H,35,43)(H,37,39)(H,44,45)/t15-,16-,21+,22+,23+,24+/m1/s1.
What are the key properties of (4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid?
(4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid has a molecular weight of 658.78 g/mol, XLogP of 0.18, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10R,13S,16S)-16-(cyclopropanecarbonylamino)-7-[(1R)-1-hydroxyethyl]-10-methyl-13-(2-methylpropyl)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carboxylic acid is sourced from PubChem (CID 131940573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).