(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide

C25H41N7O7 — CID 54592395

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C
InChIInChI=1S/C25H41N7O7/c1-13(2)7-19(23(37)30-18(10-33)8-17-9-26-12-27-17)31-25(39)21(14(3)4)32-22(36)15(5)28-24(38)20(11-34)29-16(6)35/h9-10,12-15,18-21,34H,7-8,11H2,1-6H3,(H,26,27)(H,28,38)(H,29,35)(H,30,37)(H,31,39)(H,32,36)/t15-,18-,19-,20-,21-/m0/s1
InChIKeyAEYIBAPLFDNVGD-JMMIECQRSA-N
MW551.65 g/mol
LogP-1.69
Rot. Bonds16

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 54592395) has the molecular formula C25H41N7O7 and a molecular weight of 551.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide
PubChem CID54592395
Molecular FormulaC25H41N7O7
Molecular Weight551.65 g/mol
Exact Mass551.31
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C
InChIInChI=1S/C25H41N7O7/c1-13(2)7-19(23(37)30-18(10-33)8-17-9-26-12-27-17)31-25(39)21(14(3)4)32-22(36)15(5)28-24(38)20(11-34)29-16(6)35/h9-10,12-15,18-21,34H,7-8,11H2,1-6H3,(H,26,27)(H,28,38)(H,29,35)(H,30,37)(H,31,39)(H,32,36)/t15-,18-,19-,20-,21-/m0/s1
InChIKeyAEYIBAPLFDNVGD-JMMIECQRSA-N
XLogP-1.69
TPSA211.48 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 5-1.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide (CID 54592395) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide?
The InChIKey is AEYIBAPLFDNVGD-JMMIECQRSA-N. The full InChI is InChI=1S/C25H41N7O7/c1-13(2)7-19(23(37)30-18(10-33)8-17-9-26-12-27-17)31-25(39)21(14(3)4)32-22(36)15(5)28-24(38)20(11-34)29-16(6)35/h9-10,12-15,18-21,34H,7-8,11H2,1-6H3,(H,26,27)(H,28,38)(H,29,35)(H,30,37)(H,31,39)(H,32,36)/t15-,18-,19-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 551.65 g/mol, XLogP of -1.69, 16 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)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 54592395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).