(5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide

C24H43N7O8 — CID 135189841

IUPAC(5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide
SMILESCCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)C(N)=O)NC(C)=O)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C24H43N7O8/c1-6-12(4)19(24(39)30-18(11(2)3)21(27)36)31-23(38)15(8-10-17(25)34)29-22(37)14(28-13(5)32)7-9-16(33)20(26)35/h11-12,14-16,18-19,33H,6-10H2,1-5H3,(H2,25,34)(H2,26,35)(H2,27,36)(H,28,32)(H,29,37)(H,30,39)(H,31,38)/t12?,14-,15-,16?,18-,19-/m0/s1
InChIKeyYUENOBACKSOFSN-ADDGVQQESA-N
MW557.65 g/mol
LogP-2.98
Rot. Bonds18

About (5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide

(5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide (PubChem CID 135189841) has the molecular formula C24H43N7O8 and a molecular weight of 557.65 g/mol. Its IUPAC name is (5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide.

Molecular Properties

Compound Name(5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide
PubChem CID135189841
Molecular FormulaC24H43N7O8
Molecular Weight557.65 g/mol
Exact Mass557.32
IUPAC Name(5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide
SMILESCCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)C(N)=O)NC(C)=O)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C24H43N7O8/c1-6-12(4)19(24(39)30-18(11(2)3)21(27)36)31-23(38)15(8-10-17(25)34)29-22(37)14(28-13(5)32)7-9-16(33)20(26)35/h11-12,14-16,18-19,33H,6-10H2,1-5H3,(H2,25,34)(H2,26,35)(H2,27,36)(H,28,32)(H,29,37)(H,30,39)(H,31,38)/t12?,14-,15-,16?,18-,19-/m0/s1
InChIKeyYUENOBACKSOFSN-ADDGVQQESA-N
XLogP-2.98
TPSA265.90 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 5-2.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide with MolForge

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Launch Full Analysis

Related Compounds

5-acetamido-N'-[5-amino-1-[[(2S,3R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-oxohexanediamide
CID 135184166
(4R)-4-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[(2-acetamidoacetyl)amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 11956152
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18479360
(4S)-4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 118711532
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18240252
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 22655809
2-[[(5Z)-2-acetamido-5-(phenylcarbamoylhydrazinylidene)pentanoyl]amino]-N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
CID 135184132
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18236539
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19941841
(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
CID 101137791
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 12012069
5-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18294194

Frequently Asked Questions

What is the IUPAC name of (5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide?
The IUPAC name of (5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide (CID 135189841) is (5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide.
What is the SMILES notation for (5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide?
The canonical SMILES for (5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide is CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)C(N)=O)NC(C)=O)C(=O)N[C@H](C(N)=O)C(C)C.
What is the InChIKey of (5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide?
The InChIKey is YUENOBACKSOFSN-ADDGVQQESA-N. The full InChI is InChI=1S/C24H43N7O8/c1-6-12(4)19(24(39)30-18(11(2)3)21(27)36)31-23(38)15(8-10-17(25)34)29-22(37)14(28-13(5)32)7-9-16(33)20(26)35/h11-12,14-16,18-19,33H,6-10H2,1-5H3,(H2,25,34)(H2,26,35)(H2,27,36)(H,28,32)(H,29,37)(H,30,39)(H,31,38)/t12?,14-,15-,16?,18-,19-/m0/s1.
What are the key properties of (5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide?
(5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide has a molecular weight of 557.65 g/mol, XLogP of -2.98, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide is sourced from PubChem (CID 135189841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).