(2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C30H40N4O10 — CID 68789157

IUPAC(2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESCC(=O)N(C(=O)OCc1ccccc1)c1ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCN)C(=O)O)cc1
InChIInChI=1S/C30H40N4O10/c1-22(35)34(30(40)44-21-23-5-3-2-4-6-23)25-9-7-24(8-10-25)28(37)33-26(29(38)39)11-12-27(36)32-14-16-42-18-20-43-19-17-41-15-13-31/h2-10,26H,11-21,31H2,1H3,(H,32,36)(H,33,37)(H,38,39)/t26-/m0/s1
InChIKeyYIKKOFNOUQKHQI-SANMLTNESA-N
MW616.67 g/mol
LogP1.46
Rot. Bonds20

About (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 68789157) has the molecular formula C30H40N4O10 and a molecular weight of 616.67 g/mol. Its IUPAC name is (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
PubChem CID68789157
Molecular FormulaC30H40N4O10
Molecular Weight616.67 g/mol
Exact Mass616.27
IUPAC Name(2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESCC(=O)N(C(=O)OCc1ccccc1)c1ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCN)C(=O)O)cc1
InChIInChI=1S/C30H40N4O10/c1-22(35)34(30(40)44-21-23-5-3-2-4-6-23)25-9-7-24(8-10-25)28(37)33-26(29(38)39)11-12-27(36)32-14-16-42-18-20-43-19-17-41-15-13-31/h2-10,26H,11-21,31H2,1H3,(H,32,36)(H,33,37)(H,38,39)/t26-/m0/s1
InChIKeyYIKKOFNOUQKHQI-SANMLTNESA-N
XLogP1.46
TPSA195.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.67
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 68789157) is (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is CC(=O)N(C(=O)OCc1ccccc1)c1ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCN)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The InChIKey is YIKKOFNOUQKHQI-SANMLTNESA-N. The full InChI is InChI=1S/C30H40N4O10/c1-22(35)34(30(40)44-21-23-5-3-2-4-6-23)25-9-7-24(8-10-25)28(37)33-26(29(38)39)11-12-27(36)32-14-16-42-18-20-43-19-17-41-15-13-31/h2-10,26H,11-21,31H2,1H3,(H,32,36)(H,33,37)(H,38,39)/t26-/m0/s1.
What are the key properties of (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
(2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 616.67 g/mol, XLogP of 1.46, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 68789157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).