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

C40H54N8O10 — CID 162668779

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-4-oxo-1,3-dihydrophthalazin-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)CN1Cc2cccc([N+](=O)[O-])c2C(=O)N1)C(C)OCc1ccccc1)C(C)C
InChIInChI=1S/C40H54N8O10/c1-22(2)17-30(44-40(55)35(24(5)58-21-26-11-8-7-9-12-26)45-39(54)34(23(3)4)42-25(6)49)37(52)43-29(18-27-15-16-41-36(27)51)32(50)20-47-19-28-13-10-14-31(48(56)57)33(28)38(53)46-47/h7-14,22-24,27,29-30,34-35H,15-21H2,1-6H3,(H,41,51)(H,42,49)(H,43,52)(H,44,55)(H,45,54)(H,46,53)/t24?,27-,29-,30-,34-,35?/m0/s1
InChIKeyGKAASSRKWAPLRT-HROPXECBSA-N
MW806.92 g/mol
LogP1.42
Rot. Bonds20

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-4-oxo-1,3-dihydrophthalazin-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-4-oxo-1,3-dihydrophthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide (PubChem CID 162668779) has the molecular formula C40H54N8O10 and a molecular weight of 806.92 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-4-oxo-1,3-dihydrophthalazin-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-4-oxo-1,3-dihydrophthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide
PubChem CID162668779
Molecular FormulaC40H54N8O10
Molecular Weight806.92 g/mol
Exact Mass806.40
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-4-oxo-1,3-dihydrophthalazin-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)CN1Cc2cccc([N+](=O)[O-])c2C(=O)N1)C(C)OCc1ccccc1)C(C)C
InChIInChI=1S/C40H54N8O10/c1-22(2)17-30(44-40(55)35(24(5)58-21-26-11-8-7-9-12-26)45-39(54)34(23(3)4)42-25(6)49)37(52)43-29(18-27-15-16-41-36(27)51)32(50)20-47-19-28-13-10-14-31(48(56)57)33(28)38(53)46-47/h7-14,22-24,27,29-30,34-35H,15-21H2,1-6H3,(H,41,51)(H,42,49)(H,43,52)(H,44,55)(H,45,54)(H,46,53)/t24?,27-,29-,30-,34-,35?/m0/s1
InChIKeyGKAASSRKWAPLRT-HROPXECBSA-N
XLogP1.42
TPSA247.28 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.92
LogP ≤ 51.42
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'}

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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]-4-methyl-N-[(2S)-4-(5-nitro-4-oxo-1,3-dihydrophthalazin-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-4-oxo-1,3-dihydrophthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide (CID 162668779) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-4-oxo-1,3-dihydrophthalazin-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-4-oxo-1,3-dihydrophthalazin-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-4-oxo-1,3-dihydrophthalazin-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)CN1Cc2cccc([N+](=O)[O-])c2C(=O)N1)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-4-oxo-1,3-dihydrophthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide?
The InChIKey is GKAASSRKWAPLRT-HROPXECBSA-N. The full InChI is InChI=1S/C40H54N8O10/c1-22(2)17-30(44-40(55)35(24(5)58-21-26-11-8-7-9-12-26)45-39(54)34(23(3)4)42-25(6)49)37(52)43-29(18-27-15-16-41-36(27)51)32(50)20-47-19-28-13-10-14-31(48(56)57)33(28)38(53)46-47/h7-14,22-24,27,29-30,34-35H,15-21H2,1-6H3,(H,41,51)(H,42,49)(H,43,52)(H,44,55)(H,45,54)(H,46,53)/t24?,27-,29-,30-,34-,35?/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-4-oxo-1,3-dihydrophthalazin-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-4-oxo-1,3-dihydrophthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide has a molecular weight of 806.92 g/mol, XLogP of 1.42, 20 rotatable bonds, 6 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-4-oxo-1,3-dihydrophthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide is sourced from PubChem (CID 162668779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).