(2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide

C23H36N6O6 — CID 122461254

IUPAC(2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide
SMILESCNCCC[C@@H](NC(=O)[C@H](Cc1ccc(C(C)=O)cc1)NC(=O)COCCNC(=O)CN)C(N)=O
InChIInChI=1S/C23H36N6O6/c1-15(30)17-7-5-16(6-8-17)12-19(23(34)29-18(22(25)33)4-3-9-26-2)28-21(32)14-35-11-10-27-20(31)13-24/h5-8,18-19,26H,3-4,9-14,24H2,1-2H3,(H2,25,33)(H,27,31)(H,28,32)(H,29,34)/t18-,19+/m1/s1
InChIKeyPEMUWGCJDKTGAK-MOPGFXCFSA-N
MW492.58 g/mol
LogP-2.02
Rot. Bonds17

About (2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide

(2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide (PubChem CID 122461254) has the molecular formula C23H36N6O6 and a molecular weight of 492.58 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide
PubChem CID122461254
Molecular FormulaC23H36N6O6
Molecular Weight492.58 g/mol
Exact Mass492.27
IUPAC Name(2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide
SMILESCNCCC[C@@H](NC(=O)[C@H](Cc1ccc(C(C)=O)cc1)NC(=O)COCCNC(=O)CN)C(N)=O
InChIInChI=1S/C23H36N6O6/c1-15(30)17-7-5-16(6-8-17)12-19(23(34)29-18(22(25)33)4-3-9-26-2)28-21(32)14-35-11-10-27-20(31)13-24/h5-8,18-19,26H,3-4,9-14,24H2,1-2H3,(H2,25,33)(H,27,31)(H,28,32)(H,29,34)/t18-,19+/m1/s1
InChIKeyPEMUWGCJDKTGAK-MOPGFXCFSA-N
XLogP-2.02
TPSA194.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 5-2.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 (2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide?
The IUPAC name of (2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide (CID 122461254) is (2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide.
What is the SMILES notation for (2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide?
The canonical SMILES for (2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide is CNCCC[C@@H](NC(=O)[C@H](Cc1ccc(C(C)=O)cc1)NC(=O)COCCNC(=O)CN)C(N)=O.
What is the InChIKey of (2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide?
The InChIKey is PEMUWGCJDKTGAK-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H36N6O6/c1-15(30)17-7-5-16(6-8-17)12-19(23(34)29-18(22(25)33)4-3-9-26-2)28-21(32)14-35-11-10-27-20(31)13-24/h5-8,18-19,26H,3-4,9-14,24H2,1-2H3,(H2,25,33)(H,27,31)(H,28,32)(H,29,34)/t18-,19+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide?
(2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide has a molecular weight of 492.58 g/mol, XLogP of -2.02, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide is sourced from PubChem (CID 122461254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).