(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

C30H38N6O7S3 — CID 131928105

IUPAC(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](C(C)C)NC(=O)C3)s2)cs1
InChIInChI=1S/C30H38N6O7S3/c1-17(2)26-30(41)33-21(14-20-8-6-5-7-9-20)28(39)35-27(18(3)37)29(40)31-12-13-36(15-24(38)34-26)46(42,43)25-11-10-23(45-25)22-16-44-19(4)32-22/h5-11,16-18,21,26-27,37H,12-15H2,1-4H3,(H,31,40)(H,33,41)(H,34,38)(H,35,39)/t18-,21+,26-,27+/m1/s1
InChIKeyFJNPCOPYRNVOHF-AQQYAXHUSA-N
MW690.87 g/mol
LogP1.03
Rot. Bonds7

About (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 131928105) has the molecular formula C30H38N6O7S3 and a molecular weight of 690.87 g/mol. Its IUPAC name is (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
PubChem CID131928105
Molecular FormulaC30H38N6O7S3
Molecular Weight690.87 g/mol
Exact Mass690.20
IUPAC Name(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](C(C)C)NC(=O)C3)s2)cs1
InChIInChI=1S/C30H38N6O7S3/c1-17(2)26-30(41)33-21(14-20-8-6-5-7-9-20)28(39)35-27(18(3)37)29(40)31-12-13-36(15-24(38)34-26)46(42,43)25-11-10-23(45-25)22-16-44-19(4)32-22/h5-11,16-18,21,26-27,37H,12-15H2,1-4H3,(H,31,40)(H,33,41)(H,34,38)(H,35,39)/t18-,21+,26-,27+/m1/s1
InChIKeyFJNPCOPYRNVOHF-AQQYAXHUSA-N
XLogP1.03
TPSA186.90 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.87
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131944023
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-(3-propan-2-yloxybenzoyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131893297
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-9-propan-2-yl-13-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131916964
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[4-(2-oxopiperidin-1-yl)butanoyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131890803
(14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 138382267
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
(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
(10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone
CID 131927099
(3S,6S,9S,12S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-9-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 44571997
(3R,6S,9S,12R)-3-benzyl-6-(hydroxymethyl)-9-methyl-16-(1-methylcyclopropanecarbonyl)-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131895019
(3R,6S,9S,12R)-16-[2-(benzotriazol-2-yl)acetyl]-3-benzyl-6-(hydroxymethyl)-9-methyl-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 131938055
(1S,4R,14S,17S,20R)-17-benzyl-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-20-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone
CID 156580602

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 131928105) is (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is Cc1nc(-c2ccc(S(=O)(=O)N3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](C(C)C)NC(=O)C3)s2)cs1.
What is the InChIKey of (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is FJNPCOPYRNVOHF-AQQYAXHUSA-N. The full InChI is InChI=1S/C30H38N6O7S3/c1-17(2)26-30(41)33-21(14-20-8-6-5-7-9-20)28(39)35-27(18(3)37)29(40)31-12-13-36(15-24(38)34-26)46(42,43)25-11-10-23(45-25)22-16-44-19(4)32-22/h5-11,16-18,21,26-27,37H,12-15H2,1-4H3,(H,31,40)(H,33,41)(H,34,38)(H,35,39)/t18-,21+,26-,27+/m1/s1.
What are the key properties of (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
(3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 690.87 g/mol, XLogP of 1.03, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R)-6-benzyl-3-[(1R)-1-hydroxyethyl]-13-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 131928105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).