(4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

C25H28N6O5S2 — CID 10257132

IUPAC(4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
SMILESC[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2csc1n2
InChIInChI=1S/C25H28N6O5S2/c1-12-24-30-18(11-38-24)22(35)28-16(9-15-7-5-4-6-8-15)20(33)31-19(14(3)32)23(36)27-13(2)25-29-17(10-37-25)21(34)26-12/h4-8,10-14,16,19,32H,9H2,1-3H3,(H,26,34)(H,27,36)(H,28,35)(H,31,33)/t12-,13-,14+,16-,19-/m0/s1
InChIKeyARCFFCLBNNIVPM-MABMQTIPSA-N
MW556.67 g/mol
LogP1.49
Rot. Bonds3

About (4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

(4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone (PubChem CID 10257132) has the molecular formula C25H28N6O5S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is (4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone.

Molecular Properties

Compound Name(4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
PubChem CID10257132
Molecular FormulaC25H28N6O5S2
Molecular Weight556.67 g/mol
Exact Mass556.16
IUPAC Name(4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
SMILESC[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2csc1n2
InChIInChI=1S/C25H28N6O5S2/c1-12-24-30-18(11-38-24)22(35)28-16(9-15-7-5-4-6-8-15)20(33)31-19(14(3)32)23(36)27-13(2)25-29-17(10-37-25)21(34)26-12/h4-8,10-14,16,19,32H,9H2,1-3H3,(H,26,34)(H,27,36)(H,28,35)(H,31,33)/t12-,13-,14+,16-,19-/m0/s1
InChIKeyARCFFCLBNNIVPM-MABMQTIPSA-N
XLogP1.49
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone with MolForge

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Related Compounds

(4S,7R,8S,11R,18S,21R,22S,25R)-7,11,21-Trimethyl-4-(1-methylethyl)-18-((1S)-1-methylpropyl)-25-(phenylmethyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo(24.2.1.15,8.112,15.119,22)dotriaconta-5(32),12(31),14,19(30),26(29),28-hexaene-2,9,16,23-tetrone
CID 9767970
Patellamide B
CID 9767971
Aerucyclamide D
CID 25156432
(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3R)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 129207588
(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 129207591
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 130340999
N-[2-(4-aminophenyl)ethyl]-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-1,3-thiazole-4-carboxamide
CID 131978664
2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 131978750
2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-(2-sulfanylethyl)-1,3-thiazole-4-carboxamide
CID 131978890
N-(2-aminoethyl)-2-[(1S)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 131978928
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 137407059
Ulithiacyclamide E
CID 21775219

Frequently Asked Questions

What is the IUPAC name of (4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone?
The IUPAC name of (4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone (CID 10257132) is (4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone.
What is the SMILES notation for (4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone?
The canonical SMILES for (4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone is C[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.
What is the InChIKey of (4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone?
The InChIKey is ARCFFCLBNNIVPM-MABMQTIPSA-N. The full InChI is InChI=1S/C25H28N6O5S2/c1-12-24-30-18(11-38-24)22(35)28-16(9-15-7-5-4-6-8-15)20(33)31-19(14(3)32)23(36)27-13(2)25-29-17(10-37-25)21(34)26-12/h4-8,10-14,16,19,32H,9H2,1-3H3,(H,26,34)(H,27,36)(H,28,35)(H,31,33)/t12-,13-,14+,16-,19-/m0/s1.
What are the key properties of (4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone?
(4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone has a molecular weight of 556.67 g/mol, XLogP of 1.49, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11S,14S,17S)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone is sourced from PubChem (CID 10257132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).