(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

C31H43N5O6S — CID 135118854

IUPAC(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)c3ccsc3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1
InChIInChI=1S/C31H43N5O6S/c1-18(2)13-24-30(40)34-25(14-21-7-9-23(42-6)10-8-21)29(39)32-20(5)28(38)35-26(19(3)4)15-36(16-27(37)33-24)31(41)22-11-12-43-17-22/h7-12,17-20,24-26H,13-16H2,1-6H3,(H,32,39)(H,33,37)(H,34,40)(H,35,38)/t20-,24+,25+,26-/m1/s1
InChIKeyWBHWJYXNKGBDNP-IFKAHUTRSA-N
MW613.78 g/mol
LogP2.12
Rot. Bonds7

About (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 135118854) has the molecular formula C31H43N5O6S and a molecular weight of 613.78 g/mol. Its IUPAC name is (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
PubChem CID135118854
Molecular FormulaC31H43N5O6S
Molecular Weight613.78 g/mol
Exact Mass613.29
IUPAC Name(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)c3ccsc3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1
InChIInChI=1S/C31H43N5O6S/c1-18(2)13-24-30(40)34-25(14-21-7-9-23(42-6)10-8-21)29(39)32-20(5)28(38)35-26(19(3)4)15-36(16-27(37)33-24)31(41)22-11-12-43-17-22/h7-12,17-20,24-26H,13-16H2,1-6H3,(H,32,39)(H,33,37)(H,34,40)(H,35,38)/t20-,24+,25+,26-/m1/s1
InChIKeyWBHWJYXNKGBDNP-IFKAHUTRSA-N
XLogP2.12
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.78
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 135118854) is (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)c3ccsc3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1.
What is the InChIKey of (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is WBHWJYXNKGBDNP-IFKAHUTRSA-N. The full InChI is InChI=1S/C31H43N5O6S/c1-18(2)13-24-30(40)34-25(14-21-7-9-23(42-6)10-8-21)29(39)32-20(5)28(38)35-26(19(3)4)15-36(16-27(37)33-24)31(41)22-11-12-43-17-22/h7-12,17-20,24-26H,13-16H2,1-6H3,(H,32,39)(H,33,37)(H,34,40)(H,35,38)/t20-,24+,25+,26-/m1/s1.
What are the key properties of (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 613.78 g/mol, XLogP of 2.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135118854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).