(4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione

C28H37N3O5S — CID 132603303

IUPAC(4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione
SMILESCC[C@H](O)C[C@H]1OC(=O)[C@@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)/C(C)=C/[C@H]1C
InChIInChI=1S/C28H37N3O5S/c1-6-20(32)14-23-17(4)12-18(5)25(33)31-24(16(2)3)27-30-22(15-37-27)26(34)29-21(28(35)36-23)13-19-10-8-7-9-11-19/h7-12,15-17,20-21,23-24,32H,6,13-14H2,1-5H3,(H,29,34)(H,31,33)/b18-12+/t17-,20+,21-,23-,24+/m1/s1
InChIKeyLMWDPSXUGSTACD-NUVVKISZSA-N
MW527.69 g/mol
LogP3.97
Rot. Bonds6

About (4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione

(4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione (PubChem CID 132603303) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is (4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione.

Molecular Properties

Compound Name(4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione
PubChem CID132603303
Molecular FormulaC28H37N3O5S
Molecular Weight527.69 g/mol
Exact Mass527.25
IUPAC Name(4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione
SMILESCC[C@H](O)C[C@H]1OC(=O)[C@@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)/C(C)=C/[C@H]1C
InChIInChI=1S/C28H37N3O5S/c1-6-20(32)14-23-17(4)12-18(5)25(33)31-24(16(2)3)27-30-22(15-37-27)26(34)29-21(28(35)36-23)13-19-10-8-7-9-11-19/h7-12,15-17,20-21,23-24,32H,6,13-14H2,1-5H3,(H,29,34)(H,31,33)/b18-12+/t17-,20+,21-,23-,24+/m1/s1
InChIKeyLMWDPSXUGSTACD-NUVVKISZSA-N
XLogP3.97
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione with MolForge

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Related Compounds

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(2~{s},4~{r})-4-[[2-[(1~{r},3~{r})-1-Acetyloxy-3-[[(2~{s},3~{s})-2-[[(2~{r})-1,2-Dimethylpyrrolidin-2-Yl]carbonylamino]-3-Methyl-Pentanoyl]-Methyl-Amino]-4-Methyl-Pentyl]-1,3-Thiazol-4-Yl]carbonylamino]-5-(4-Aminophenyl)-2-Methyl-Pentanoic Acid
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Tubulysin D
CID 12134546
Tubulysin U
CID 16663422
Ulongamide D
CID 10952495
Ulongamide B
CID 11093484
Tubulysin M
CID 23634457
(2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 70791691
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118431276
(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 118949268
(2S,4R)-4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949301
(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 118949873

Frequently Asked Questions

What is the IUPAC name of (4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione?
The IUPAC name of (4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione (CID 132603303) is (4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione.
What is the SMILES notation for (4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione?
The canonical SMILES for (4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione is CC[C@H](O)C[C@H]1OC(=O)[C@@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)/C(C)=C/[C@H]1C.
What is the InChIKey of (4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione?
The InChIKey is LMWDPSXUGSTACD-NUVVKISZSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-6-20(32)14-23-17(4)12-18(5)25(33)31-24(16(2)3)27-30-22(15-37-27)26(34)29-21(28(35)36-23)13-19-10-8-7-9-11-19/h7-12,15-17,20-21,23-24,32H,6,13-14H2,1-5H3,(H,29,34)(H,31,33)/b18-12+/t17-,20+,21-,23-,24+/m1/s1.
What are the key properties of (4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione?
(4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione has a molecular weight of 527.69 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8R,9E,13S)-4-benzyl-7-[(2S)-2-hydroxybutyl]-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione is sourced from PubChem (CID 132603303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).