(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide

C33H45N8O11+ — CID 154732699

IUPAC(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide
SMILESCC(=O)N[C@H](C(=O)NC(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)c2c(cccc2[N+](=O)[O-])C1=O)C(C)O)C(C)C
InChIInChI=1S/C33H44N8O11/c1-15(2)12-22(37-32(49)27(17(5)42)38-31(48)26(16(3)4)35-18(6)43)29(46)36-21(13-19-10-11-34-28(19)45)24(44)14-40-33(50)20-8-7-9-23(41(51)52)25(20)30(47)39-40/h7-9,15-17,19,21-22,26-27,42H,10-14H2,1-6H3,(H4-,34,35,36,37,38,43,45,46,48,49)/p+1/t17?,19-,21-,22-,26-,27?/m0/s1
InChIKeyWMBAHFBFEZHKEM-IZHLMMGISA-O
MW729.77 g/mol
LogP-0.51
Rot. Bonds17

About (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide

(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide (PubChem CID 154732699) has the molecular formula C33H45N8O11+ and a molecular weight of 729.77 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide
PubChem CID154732699
Molecular FormulaC33H45N8O11+
Molecular Weight729.77 g/mol
Exact Mass729.32
IUPAC Name(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide
SMILESCC(=O)N[C@H](C(=O)NC(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)c2c(cccc2[N+](=O)[O-])C1=O)C(C)O)C(C)C
InChIInChI=1S/C33H44N8O11/c1-15(2)12-22(37-32(49)27(17(5)42)38-31(48)26(16(3)4)35-18(6)43)29(46)36-21(13-19-10-11-34-28(19)45)24(44)14-40-33(50)20-8-7-9-23(41(51)52)25(20)30(47)39-40/h7-9,15-17,19,21-22,26-27,42H,10-14H2,1-6H3,(H4-,34,35,36,37,38,43,45,46,48,49)/p+1/t17?,19-,21-,22-,26-,27?/m0/s1
InChIKeyWMBAHFBFEZHKEM-IZHLMMGISA-O
XLogP-0.51
TPSA275.45 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.77
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide (CID 154732699) is (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide is CC(=O)N[C@H](C(=O)NC(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)c2c(cccc2[N+](=O)[O-])C1=O)C(C)O)C(C)C.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide?
The InChIKey is WMBAHFBFEZHKEM-IZHLMMGISA-O. The full InChI is InChI=1S/C33H44N8O11/c1-15(2)12-22(37-32(49)27(17(5)42)38-31(48)26(16(3)4)35-18(6)43)29(46)36-21(13-19-10-11-34-28(19)45)24(44)14-40-33(50)20-8-7-9-23(41(51)52)25(20)30(47)39-40/h7-9,15-17,19,21-22,26-27,42H,10-14H2,1-6H3,(H4-,34,35,36,37,38,43,45,46,48,49)/p+1/t17?,19-,21-,22-,26-,27?/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide?
(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide has a molecular weight of 729.77 g/mol, XLogP of -0.51, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxophthalazin-2-ium-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide is sourced from PubChem (CID 154732699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).