(2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid

C27H42N4O8 — CID 10792763

IUPAC(2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid
SMILESCNC(=O)[C@@H](N)CCC(=O)OCCNC(=O)CC[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C27H42N4O8/c1-27(2,3)39-26(37)21(31-20(25(35)36)12-10-18-8-6-5-7-9-18)13-14-22(32)30-16-17-38-23(33)15-11-19(28)24(34)29-4/h5-9,19-21,31H,10-17,28H2,1-4H3,(H,29,34)(H,30,32)(H,35,36)/t19-,20-,21+/m0/s1
InChIKeyIMVNTJYTQFYICR-PCCBWWKXSA-N
MW550.65 g/mol
LogP0.67
Rot. Bonds17

About (2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid

(2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid (PubChem CID 10792763) has the molecular formula C27H42N4O8 and a molecular weight of 550.65 g/mol. Its IUPAC name is (2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid
PubChem CID10792763
Molecular FormulaC27H42N4O8
Molecular Weight550.65 g/mol
Exact Mass550.30
IUPAC Name(2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid
SMILESCNC(=O)[C@@H](N)CCC(=O)OCCNC(=O)CC[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C27H42N4O8/c1-27(2,3)39-26(37)21(31-20(25(35)36)12-10-18-8-6-5-7-9-18)13-14-22(32)30-16-17-38-23(33)15-11-19(28)24(34)29-4/h5-9,19-21,31H,10-17,28H2,1-4H3,(H,29,34)(H,30,32)(H,35,36)/t19-,20-,21+/m0/s1
InChIKeyIMVNTJYTQFYICR-PCCBWWKXSA-N
XLogP0.67
TPSA186.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]pentanoic acid
CID 15172723
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(phenylmethoxycarbonylamino)ethoxy]pentanoic acid
CID 175969101
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14406836
benzyl (2S)-2-amino-5-(ethylamino)-5-oxopentanoate
CID 141344098
2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]acetic acid
CID 54410327
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 155235911
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid (CID 10792763) is (2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid is CNC(=O)[C@@H](N)CCC(=O)OCCNC(=O)CC[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid?
The InChIKey is IMVNTJYTQFYICR-PCCBWWKXSA-N. The full InChI is InChI=1S/C27H42N4O8/c1-27(2,3)39-26(37)21(31-20(25(35)36)12-10-18-8-6-5-7-9-18)13-14-22(32)30-16-17-38-23(33)15-11-19(28)24(34)29-4/h5-9,19-21,31H,10-17,28H2,1-4H3,(H,29,34)(H,30,32)(H,35,36)/t19-,20-,21+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid has a molecular weight of 550.65 g/mol, XLogP of 0.67, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-5-[2-[(4S)-4-amino-5-(methylamino)-5-oxopentanoyl]oxyethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 10792763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).