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

C40H52N8O11 — CID 11982266

IUPAC(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-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)Cn1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O)[C@@H](C)OCc1ccccc1)C(C)C
InChIInChI=1S/C40H52N8O11/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,(H,41,51)(H,42,49)(H,43,52)(H,44,55)(H,45,54)(H,46,53)/t23-,26+,28+,29+,33+,34+/m1/s1
InChIKeyTYWILPQKGVLDRA-YIJKKHBBSA-N
MW820.90 g/mol
LogP0.96
Rot. Bonds20

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

(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide (PubChem CID 11982266) has the molecular formula C40H52N8O11 and a molecular weight of 820.90 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide
PubChem CID11982266
Molecular FormulaC40H52N8O11
Molecular Weight820.90 g/mol
Exact Mass820.38
IUPAC Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-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)Cn1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O)[C@@H](C)OCc1ccccc1)C(C)C
InChIInChI=1S/C40H52N8O11/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,(H,41,51)(H,42,49)(H,43,52)(H,44,55)(H,45,54)(H,46,53)/t23-,26+,28+,29+,33+,34+/m1/s1
InChIKeyTYWILPQKGVLDRA-YIJKKHBBSA-N
XLogP0.96
TPSA269.80 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.90
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide (CID 11982266) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-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)Cn1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O)[C@@H](C)OCc1ccccc1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide?
The InChIKey is TYWILPQKGVLDRA-YIJKKHBBSA-N. The full InChI is InChI=1S/C40H52N8O11/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,(H,41,51)(H,42,49)(H,43,52)(H,44,55)(H,45,54)(H,46,53)/t23-,26+,28+,29+,33+,34+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide?
(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide has a molecular weight of 820.90 g/mol, XLogP of 0.96, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methyl-N-[(2S)-4-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pentanamide is sourced from PubChem (CID 11982266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).