(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C29H44N6O9 — CID 72698608

IUPAC(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C29H44N6O9/c1-5-17(4)24(27(40)34-23(16(2)3)28(41)42)35-26(39)19(11-13-21(30)36)32-25(38)20(12-14-22(31)37)33-29(43)44-15-18-9-7-6-8-10-18/h6-10,16-17,19-20,23-24H,5,11-15H2,1-4H3,(H2,30,36)(H2,31,37)(H,32,38)(H,33,43)(H,34,40)(H,35,39)(H,41,42)/t17?,19-,20-,23-,24-/m0/s1
InChIKeyCEARYJVRLMOTPI-UJOSLUCCSA-N
MW620.70 g/mol
LogP0.05
Rot. Bonds19

About (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 72698608) has the molecular formula C29H44N6O9 and a molecular weight of 620.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID72698608
Molecular FormulaC29H44N6O9
Molecular Weight620.70 g/mol
Exact Mass620.32
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C29H44N6O9/c1-5-17(4)24(27(40)34-23(16(2)3)28(41)42)35-26(39)19(11-13-21(30)36)32-25(38)20(12-14-22(31)37)33-29(43)44-15-18-9-7-6-8-10-18/h6-10,16-17,19-20,23-24H,5,11-15H2,1-4H3,(H2,30,36)(H2,31,37)(H,32,38)(H,33,43)(H,34,40)(H,35,39)(H,41,42)/t17?,19-,20-,23-,24-/m0/s1
InChIKeyCEARYJVRLMOTPI-UJOSLUCCSA-N
XLogP0.05
TPSA249.11 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 50.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18479360
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 22655809
(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145457239
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2,5-dioxopyrrolidin-1-yl) (2S)-5-amino-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
CID 11670373
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18480622
2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18312836
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18294201
(2S)-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 145455114
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19952667
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 72698608) is (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is CEARYJVRLMOTPI-UJOSLUCCSA-N. The full InChI is InChI=1S/C29H44N6O9/c1-5-17(4)24(27(40)34-23(16(2)3)28(41)42)35-26(39)19(11-13-21(30)36)32-25(38)20(12-14-22(31)37)33-29(43)44-15-18-9-7-6-8-10-18/h6-10,16-17,19-20,23-24H,5,11-15H2,1-4H3,(H2,30,36)(H2,31,37)(H,32,38)(H,33,43)(H,34,40)(H,35,39)(H,41,42)/t17?,19-,20-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 620.70 g/mol, XLogP of 0.05, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 72698608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).