(2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide

C45H71N9O11 — CID 135292729

IUPAC(2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
SMILESCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NC(CCC(C)=O)C(=O)N1CCCCC1C(=O)NC(C)CC(C)C)C(C)CC
InChIInChI=1S/C45H71N9O11/c1-8-26(5)39(53-42(62)33(49-38(59)9-2)23-29-14-16-30(56)17-15-29)44(64)50-31(19-20-36(46)57)40(60)52-34(24-37(47)58)41(61)51-32(18-13-28(7)55)45(65)54-21-11-10-12-35(54)43(63)48-27(6)22-25(3)4/h14-17,25-27,31-35,39,56H,8-13,18-24H2,1-7H3,(H2,46,57)(H2,47,58)(H,48,63)(H,49,59)(H,50,64)(H,51,61)(H,52,60)(H,53,62)/t26?,27?,31-,32?,33-,34-,35?,39?/m0/s1
InChIKeyHQBFTUNILUIEQJ-SETBEINRSA-N
MW914.11 g/mol
LogP0.26
Rot. Bonds27

About (2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide

(2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide (PubChem CID 135292729) has the molecular formula C45H71N9O11 and a molecular weight of 914.11 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
PubChem CID135292729
Molecular FormulaC45H71N9O11
Molecular Weight914.11 g/mol
Exact Mass913.53
IUPAC Name(2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
SMILESCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NC(CCC(C)=O)C(=O)N1CCCCC1C(=O)NC(C)CC(C)C)C(C)CC
InChIInChI=1S/C45H71N9O11/c1-8-26(5)39(53-42(62)33(49-38(59)9-2)23-29-14-16-30(56)17-15-29)44(64)50-31(19-20-36(46)57)40(60)52-34(24-37(47)58)41(61)51-32(18-13-28(7)55)45(65)54-21-11-10-12-35(54)43(63)48-27(6)22-25(3)4/h14-17,25-27,31-35,39,56H,8-13,18-24H2,1-7H3,(H2,46,57)(H2,47,58)(H,48,63)(H,49,59)(H,50,64)(H,51,61)(H,52,60)(H,53,62)/t26?,27?,31-,32?,33-,34-,35?,39?/m0/s1
InChIKeyHQBFTUNILUIEQJ-SETBEINRSA-N
XLogP0.26
TPSA318.39 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.11
LogP ≤ 50.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 11457523
CID 50925410
CID 50925410
(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;2,2,2-trifluoroacetic acid
CID 175675011
5-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19595900
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 11480261
(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11586045
(2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 171352412
(2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
CID 102230582
(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 134827647
(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
CID 10887599
4-amino-5-[2-[[1-[2-[[1-[[1-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22365753
2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide
CID 123479075

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?
The IUPAC name of (2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide (CID 135292729) is (2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide.
What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?
The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide is CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NC(CCC(C)=O)C(=O)N1CCCCC1C(=O)NC(C)CC(C)C)C(C)CC.
What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?
The InChIKey is HQBFTUNILUIEQJ-SETBEINRSA-N. The full InChI is InChI=1S/C45H71N9O11/c1-8-26(5)39(53-42(62)33(49-38(59)9-2)23-29-14-16-30(56)17-15-29)44(64)50-31(19-20-36(46)57)40(60)52-34(24-37(47)58)41(61)51-32(18-13-28(7)55)45(65)54-21-11-10-12-35(54)43(63)48-27(6)22-25(3)4/h14-17,25-27,31-35,39,56H,8-13,18-24H2,1-7H3,(H2,46,57)(H2,47,58)(H,48,63)(H,49,59)(H,50,64)(H,51,61)(H,52,60)(H,53,62)/t26?,27?,31-,32?,33-,34-,35?,39?/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?
(2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide has a molecular weight of 914.11 g/mol, XLogP of 0.26, 27 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-amino-1-[[1-[2-(4-methylpentan-2-ylcarbamoyl)piperidin-1-yl]-1,5-dioxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide is sourced from PubChem (CID 135292729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).