(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide

C59H93N9O11S — CID 163677024

IUPAC(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CSCC1COC1N(C)[C@@H](CC(C)C)C(=O)NC)C(=O)N1CCCCC1)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)C[C@@H](C)O
InChIInChI=1S/C59H93N9O11S/c1-13-39(6)52(67(12)57(77)46(33-69)62-55(75)49(29-38(4)5)65(10)51(72)32-64(9)50(71)30-40(7)70)56(76)61-45(31-41-22-24-43(25-23-41)42-20-16-14-17-21-42)53(73)63-47(58(78)68-26-18-15-19-27-68)36-80-35-44-34-79-59(44)66(11)48(28-37(2)3)54(74)60-8/h14,16-17,20-25,37-40,44-49,52,59,69-70H,13,15,18-19,26-36H2,1-12H3,(H,60,74)(H,61,76)(H,62,75)(H,63,73)/t39-,40+,44?,45-,46-,47-,48-,49-,52-,59?/m0/s1
InChIKeyJHNZJLRPXZUMQY-CJCJFJCXSA-N
MW1136.51 g/mol
LogP3.13
Rot. Bonds31

About (2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide

(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide (PubChem CID 163677024) has the molecular formula C59H93N9O11S and a molecular weight of 1136.51 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide
PubChem CID163677024
Molecular FormulaC59H93N9O11S
Molecular Weight1136.51 g/mol
Exact Mass1135.67
IUPAC Name(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CSCC1COC1N(C)[C@@H](CC(C)C)C(=O)NC)C(=O)N1CCCCC1)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)C[C@@H](C)O
InChIInChI=1S/C59H93N9O11S/c1-13-39(6)52(67(12)57(77)46(33-69)62-55(75)49(29-38(4)5)65(10)51(72)32-64(9)50(71)30-40(7)70)56(76)61-45(31-41-22-24-43(25-23-41)42-20-16-14-17-21-42)53(73)63-47(58(78)68-26-18-15-19-27-68)36-80-35-44-34-79-59(44)66(11)48(28-37(2)3)54(74)60-8/h14,16-17,20-25,37-40,44-49,52,59,69-70H,13,15,18-19,26-36H2,1-12H3,(H,60,74)(H,61,76)(H,62,75)(H,63,73)/t39-,40+,44?,45-,46-,47-,48-,49-,52-,59?/m0/s1
InChIKeyJHNZJLRPXZUMQY-CJCJFJCXSA-N
XLogP3.13
TPSA250.57 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.51
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide with MolForge

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Related Compounds

(2E,4Z,7S)-7-[[(2S)-2-[[3-[[(2S)-2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-5-[(E)-2-methoxyethenyl]-N,N'-dimethyl-N'-[(2S)-4-methyl-1-oxopentan-2-yl]octa-2,4-dienediamide
CID 166795783
(8Z)-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]carbamoylamino]-3-oxo-3-piperidin-1-ylpropyl]deca-5,6,8-trienamide
CID 122467849
(2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide
CID 166795535
(2S)-N-[3-[[(2S)-3-amino-1-[[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]-2-[(2,2-diphenylacetyl)amino]-N-methyl-3-(4-phenylphenyl)propanamide
CID 166464034
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 163825097
(2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide
CID 159569187
S-benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanoyl]amino]butanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanethioate
CID 140668897
4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 54398129
(2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 122466781
(2S)-N-[(2S)-1-[[(3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[2-(dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-butylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-[[(2S)-2-[methyl-[(2R)-4-methylpentan-2-yl]amino]-3-phenylpropanoyl]amino]pentanamide
CID 146563358
2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 54176752
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]amino]pentan-2-yl]azepane-1-carboxamide
CID 70059494

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide?
The IUPAC name of (2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide (CID 163677024) is (2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide.
What is the SMILES notation for (2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide?
The canonical SMILES for (2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CSCC1COC1N(C)[C@@H](CC(C)C)C(=O)NC)C(=O)N1CCCCC1)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)C[C@@H](C)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide?
The InChIKey is JHNZJLRPXZUMQY-CJCJFJCXSA-N. The full InChI is InChI=1S/C59H93N9O11S/c1-13-39(6)52(67(12)57(77)46(33-69)62-55(75)49(29-38(4)5)65(10)51(72)32-64(9)50(71)30-40(7)70)56(76)61-45(31-41-22-24-43(25-23-41)42-20-16-14-17-21-42)53(73)63-47(58(78)68-26-18-15-19-27-68)36-80-35-44-34-79-59(44)66(11)48(28-37(2)3)54(74)60-8/h14,16-17,20-25,37-40,44-49,52,59,69-70H,13,15,18-19,26-36H2,1-12H3,(H,60,74)(H,61,76)(H,62,75)(H,63,73)/t39-,40+,44?,45-,46-,47-,48-,49-,52-,59?/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide?
(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide has a molecular weight of 1136.51 g/mol, XLogP of 3.13, 31 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(3R)-3-hydroxybutanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-methyl-N-[(2S)-1-[[(2R)-3-[[2-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]oxetan-3-yl]methylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanamide is sourced from PubChem (CID 163677024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).