(2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide

C26H42N6O6S — CID 135091534

IUPAC(2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide
SMILESCC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN(S(=O)(=O)N(C)C)CCCNC1=O
InChIInChI=1S/C26H42N6O6S/c1-18(2)23-26(36)27-14-10-16-32(39(37,38)31(4)5)15-9-13-22(33)29-21(17-20-11-7-6-8-12-20)25(35)28-19(3)24(34)30-23/h6-8,11-12,18-19,21,23H,9-10,13-17H2,1-5H3,(H,27,36)(H,28,35)(H,29,33)(H,30,34)/t19-,21+,23-/m1/s1
InChIKeyUVCQVKPJNMIWTI-UNWVZKJWSA-N
MW566.73 g/mol
LogP-0.23
Rot. Bonds5

About (2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide

(2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide (PubChem CID 135091534) has the molecular formula C26H42N6O6S and a molecular weight of 566.73 g/mol. Its IUPAC name is (2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide.

Molecular Properties

Compound Name(2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide
PubChem CID135091534
Molecular FormulaC26H42N6O6S
Molecular Weight566.73 g/mol
Exact Mass566.29
IUPAC Name(2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide
SMILESCC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN(S(=O)(=O)N(C)C)CCCNC1=O
InChIInChI=1S/C26H42N6O6S/c1-18(2)23-26(36)27-14-10-16-32(39(37,38)31(4)5)15-9-13-22(33)29-21(17-20-11-7-6-8-12-20)25(35)28-19(3)24(34)30-23/h6-8,11-12,18-19,21,23H,9-10,13-17H2,1-5H3,(H,27,36)(H,28,35)(H,29,33)(H,30,34)/t19-,21+,23-/m1/s1
InChIKeyUVCQVKPJNMIWTI-UNWVZKJWSA-N
XLogP-0.23
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide with MolForge

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Related Compounds

(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096211
(2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135099634
(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
CID 131911582
(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 125038884
(3R,6R,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163325235
(3S,6S,9S,12S)-12-benzyl-9,10-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone
CID 134957975
(14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene
CID 137342652
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404
(3R,6S,9R,12S,15R,18R)-12-benzyl-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 636495
cis-(2R,5R)-2-methyl-5-propan-2-yl-11-(pyridin-2-ylmethyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135117823
trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
CID 177459513
(3S,6S,9S,17S,20S,23S,26S,29S,32S)-6-benzyl-9,29-dimethyl-26-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-20-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,17-bis(2-methylpropyl)-23-propan-2-yl-1,4,7,10,15,18,21,24,27,30-decazabicyclo[30.3.0]pentatriacontane-2,5,8,11,16,19,22,25,28,31-decone
CID 134958891

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide?
The IUPAC name of (2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide (CID 135091534) is (2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide.
What is the SMILES notation for (2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide?
The canonical SMILES for (2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide is CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN(S(=O)(=O)N(C)C)CCCNC1=O.
What is the InChIKey of (2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide?
The InChIKey is UVCQVKPJNMIWTI-UNWVZKJWSA-N. The full InChI is InChI=1S/C26H42N6O6S/c1-18(2)23-26(36)27-14-10-16-32(39(37,38)31(4)5)15-9-13-22(33)29-21(17-20-11-7-6-8-12-20)25(35)28-19(3)24(34)30-23/h6-8,11-12,18-19,21,23H,9-10,13-17H2,1-5H3,(H,27,36)(H,28,35)(H,29,33)(H,30,34)/t19-,21+,23-/m1/s1.
What are the key properties of (2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide?
(2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide has a molecular weight of 566.73 g/mol, XLogP of -0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8R)-2-benzyl-N,N,5-trimethyl-3,6,9,18-tetraoxo-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-14-sulfonamide is sourced from PubChem (CID 135091534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).