(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide

C40H52N7O9+ — CID 154732803

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C[N+]1=NC(=O)c2ccccc2C1=O)C(C)OCc1ccccc1)C(C)C
InChIInChI=1S/C40H51N7O9/c1-22(2)18-31(44-39(54)34(24(5)56-21-26-12-8-7-9-13-26)45-38(53)33(23(3)4)42-25(6)48)37(52)43-30(19-27-16-17-41-35(27)50)32(49)20-47-40(55)29-15-11-10-14-28(29)36(51)46-47/h7-15,22-24,27,30-31,33-34H,16-21H2,1-6H3,(H4-,41,42,43,44,45,48,50,52,53,54)/p+1/t24?,27-,30-,31-,33-,34-/m0/s1
InChIKeyQAHLDGUTPYJRFW-JTKKLOFZSA-O
MW774.90 g/mol
LogP1.81
Rot. Bonds19

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide (PubChem CID 154732803) has the molecular formula C40H52N7O9+ and a molecular weight of 774.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide
PubChem CID154732803
Molecular FormulaC40H52N7O9+
Molecular Weight774.90 g/mol
Exact Mass774.38
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C[N+]1=NC(=O)c2ccccc2C1=O)C(C)OCc1ccccc1)C(C)C
InChIInChI=1S/C40H51N7O9/c1-22(2)18-31(44-39(54)34(24(5)56-21-26-12-8-7-9-13-26)45-38(53)33(23(3)4)42-25(6)48)37(52)43-30(19-27-16-17-41-35(27)50)32(49)20-47-40(55)29-15-11-10-14-28(29)36(51)46-47/h7-15,22-24,27,30-31,33-34H,16-21H2,1-6H3,(H4-,41,42,43,44,45,48,50,52,53,54)/p+1/t24?,27-,30-,31-,33-,34-/m0/s1
InChIKeyQAHLDGUTPYJRFW-JTKKLOFZSA-O
XLogP1.81
TPSA221.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.90
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide (CID 154732803) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C[N+]1=NC(=O)c2ccccc2C1=O)C(C)OCc1ccccc1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide?
The InChIKey is QAHLDGUTPYJRFW-JTKKLOFZSA-O. The full InChI is InChI=1S/C40H51N7O9/c1-22(2)18-31(44-39(54)34(24(5)56-21-26-12-8-7-9-13-26)45-38(53)33(23(3)4)42-25(6)48)37(52)43-30(19-27-16-17-41-35(27)50)32(49)20-47-40(55)29-15-11-10-14-28(29)36(51)46-47/h7-15,22-24,27,30-31,33-34H,16-21H2,1-6H3,(H4-,41,42,43,44,45,48,50,52,53,54)/p+1/t24?,27-,30-,31-,33-,34-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide has a molecular weight of 774.90 g/mol, XLogP of 1.81, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-[(2S)-4-(1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 154732803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).