(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid

C29H41N3O11 — CID 156535342

IUPAC(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CNC(=O)CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C29H41N3O11/c1-29(2,3)43-28(41)21(13-15-23(34)31-20(27(39)40)14-16-25(36)37)32-24(35)17-30-22(33)11-7-8-12-26(38)42-18-19-9-5-4-6-10-19/h4-6,9-10,20-21H,7-8,11-18H2,1-3H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)(H,39,40)/t20-,21-/m0/s1
InChIKeyJZSAAKIPCZQKMK-SFTDATJTSA-N
MW607.66 g/mol
LogP1.45
Rot. Bonds19

About (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid

(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid (PubChem CID 156535342) has the molecular formula C29H41N3O11 and a molecular weight of 607.66 g/mol. Its IUPAC name is (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid
PubChem CID156535342
Molecular FormulaC29H41N3O11
Molecular Weight607.66 g/mol
Exact Mass607.27
IUPAC Name(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CNC(=O)CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C29H41N3O11/c1-29(2,3)43-28(41)21(13-15-23(34)31-20(27(39)40)14-16-25(36)37)32-24(35)17-30-22(33)11-7-8-12-26(38)42-18-19-9-5-4-6-10-19/h4-6,9-10,20-21H,7-8,11-18H2,1-3H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)(H,39,40)/t20-,21-/m0/s1
InChIKeyJZSAAKIPCZQKMK-SFTDATJTSA-N
XLogP1.45
TPSA214.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136
5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385
5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate
CID 59687925
(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 149432364
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[(2S)-13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoyl]amino]pentanoic acid
CID 171474764
5-O-benzyl 1-O-tert-butyl (2S)-2-[12-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]dodecanoylamino]pentanedioate;4-(12-methoxy-12-oxododecyl)benzoic acid
CID 162057260
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate
CID 163708801

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid (CID 156535342) is (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid is CC(C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CNC(=O)CCCCC(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid?
The InChIKey is JZSAAKIPCZQKMK-SFTDATJTSA-N. The full InChI is InChI=1S/C29H41N3O11/c1-29(2,3)43-28(41)21(13-15-23(34)31-20(27(39)40)14-16-25(36)37)32-24(35)17-30-22(33)11-7-8-12-26(38)42-18-19-9-5-4-6-10-19/h4-6,9-10,20-21H,7-8,11-18H2,1-3H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)(H,39,40)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid?
(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid has a molecular weight of 607.66 g/mol, XLogP of 1.45, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 156535342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).