(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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

C40H51N8O11+ — CID 154732805

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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)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)c2c(cccc2[N+](=O)[O-])C1=O)C(C)OCc1ccccc1)C(C)C
InChIInChI=1S/C40H50N8O11/c1-21(2)17-29(44-39(55)34(23(5)59-20-25-11-8-7-9-12-25)45-38(54)33(22(3)4)42-24(6)49)36(52)43-28(18-26-15-16-41-35(26)51)31(50)19-47-40(56)27-13-10-14-30(48(57)58)32(27)37(53)46-47/h7-14,21-23,26,28-29,33-34H,15-20H2,1-6H3,(H4-,41,42,43,44,45,49,51,52,54,55)/p+1/t23?,26-,28-,29-,33-,34-/m0/s1
InChIKeyJTXUDQBDVFSGAP-VREIQKLASA-O
MW819.89 g/mol
LogP1.72
Rot. Bonds20

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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 154732805) has the molecular formula C40H51N8O11+ and a molecular weight of 819.89 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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 CID154732805
Molecular FormulaC40H51N8O11+
Molecular Weight819.89 g/mol
Exact Mass819.37
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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)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)c2c(cccc2[N+](=O)[O-])C1=O)C(C)OCc1ccccc1)C(C)C
InChIInChI=1S/C40H50N8O11/c1-21(2)17-29(44-39(55)34(23(5)59-20-25-11-8-7-9-12-25)45-38(54)33(22(3)4)42-24(6)49)36(52)43-28(18-26-15-16-41-35(26)51)31(50)19-47-40(56)27-13-10-14-30(48(57)58)32(27)37(53)46-47/h7-14,21-23,26,28-29,33-34H,15-20H2,1-6H3,(H4-,41,42,43,44,45,49,51,52,54,55)/p+1/t23?,26-,28-,29-,33-,34-/m0/s1
InChIKeyJTXUDQBDVFSGAP-VREIQKLASA-O
XLogP1.72
TPSA264.45 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.89
LogP ≤ 51.72
H-Bond Donors ≤ 55
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'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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 with MolForge

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Related Compounds

CID 67326035
CID 67326035
CID 154732698
CID 154732698
CID 162533697
CID 162533697
CID 11982266
CID 11982266
CID 11982408
CID 11982408
CID 46891178
CID 46891178
CID 73350607
CID 73350607
CID 162668779
CID 162668779
CID 154732697
CID 154732697
CID 154732699
CID 154732699
CID 154732803
CID 154732803
CID 154732806
CID 154732806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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 154732805) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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)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)c2c(cccc2[N+](=O)[O-])C1=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]-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 JTXUDQBDVFSGAP-VREIQKLASA-O. The full InChI is InChI=1S/C40H50N8O11/c1-21(2)17-29(44-39(55)34(23(5)59-20-25-11-8-7-9-12-25)45-38(54)33(22(3)4)42-24(6)49)36(52)43-28(18-26-15-16-41-35(26)51)31(50)19-47-40(56)27-13-10-14-30(48(57)58)32(27)37(53)46-47/h7-14,21-23,26,28-29,33-34H,15-20H2,1-6H3,(H4-,41,42,43,44,45,49,51,52,54,55)/p+1/t23?,26-,28-,29-,33-,34-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]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 819.89 g/mol, XLogP of 1.72, 20 rotatable bonds, 5 hydrogen bond donors, and 11 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]-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 154732805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).