(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone

C40H57N7O6S — CID 122189802

IUPAC(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)c2csc(n2)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C40H57N7O6S/c1-8-23(3)30-37-42-27(22-54-37)33(48)45-32(40(5,6)7)36(51)41-26(21-25-15-11-10-12-16-25)38(52)46-19-13-17-28(46)35(50)44-31(24(4)9-2)39(53)47-20-14-18-29(47)34(49)43-30/h10-12,15-16,22-24,26,28-32H,8-9,13-14,17-21H2,1-7H3,(H,41,51)(H,43,49)(H,44,50)(H,45,48)/t23-,24-,26-,28-,29-,30-,31-,32+/m0/s1
InChIKeyQNILUMLOKSTVOM-XSOUIOSLSA-N
MW764.01 g/mol
LogP3.74
Rot. Bonds6

About (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone

(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone (PubChem CID 122189802) has the molecular formula C40H57N7O6S and a molecular weight of 764.01 g/mol. Its IUPAC name is (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone.

Molecular Properties

Compound Name(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
PubChem CID122189802
Molecular FormulaC40H57N7O6S
Molecular Weight764.01 g/mol
Exact Mass763.41
IUPAC Name(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)c2csc(n2)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C40H57N7O6S/c1-8-23(3)30-37-42-27(22-54-37)33(48)45-32(40(5,6)7)36(51)41-26(21-25-15-11-10-12-16-25)38(52)46-19-13-17-28(46)35(50)44-31(24(4)9-2)39(53)47-20-14-18-29(47)34(49)43-30/h10-12,15-16,22-24,26,28-32H,8-9,13-14,17-21H2,1-7H3,(H,41,51)(H,43,49)(H,44,50)(H,45,48)/t23-,24-,26-,28-,29-,30-,31-,32+/m0/s1
InChIKeyQNILUMLOKSTVOM-XSOUIOSLSA-N
XLogP3.74
TPSA169.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.01
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lcl-161
CID 24737642
Pretubulysin
CID 44195319
Marthiapeptide A
CID 71459810
methyl (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-phenylpentanoate
CID 130343008
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
2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentanoyl)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 23644677
(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-21-methyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
CID 122189805
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 134132567
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-ethyl-1,3-thiazole-4-carboxamide
CID 145968886
Bathiapeptide A1
CID 168273987

Frequently Asked Questions

What is the IUPAC name of (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone?
The IUPAC name of (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone (CID 122189802) is (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone.
What is the SMILES notation for (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone?
The canonical SMILES for (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)c2csc(n2)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone?
The InChIKey is QNILUMLOKSTVOM-XSOUIOSLSA-N. The full InChI is InChI=1S/C40H57N7O6S/c1-8-23(3)30-37-42-27(22-54-37)33(48)45-32(40(5,6)7)36(51)41-26(21-25-15-11-10-12-16-25)38(52)46-19-13-17-28(46)35(50)44-31(24(4)9-2)39(53)47-20-14-18-29(47)34(49)43-30/h10-12,15-16,22-24,26,28-32H,8-9,13-14,17-21H2,1-7H3,(H,41,51)(H,43,49)(H,44,50)(H,45,48)/t23-,24-,26-,28-,29-,30-,31-,32+/m0/s1.
What are the key properties of (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone?
(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone has a molecular weight of 764.01 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11-bis[(2S)-butan-2-yl]-23-tert-butyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone is sourced from PubChem (CID 122189802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).