(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide

C40H54N8O11 — CID 73350607

IUPAC(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O)[C@H](C)OCc1ccccc1)C(C)C
InChIInChI=1S/C40H54N8O11/c1-22(2)19-29(43-39(55)35(24(5)59-21-26-13-10-9-11-14-26)44-38(54)34(23(3)4)41-25(6)49)36(52)42-28(17-18-32(51)46(7)8)31(50)20-47-40(56)27-15-12-16-30(48(57)58)33(27)37(53)45-47/h9-16,22-24,28-29,34-35H,17-21H2,1-8H3,(H,41,49)(H,42,52)(H,43,55)(H,44,54)(H,45,53)/t24-,28-,29-,34-,35-/m0/s1
InChIKeyFPOUHYIBNRERGL-AVJQSYAASA-N
MW822.92 g/mol
LogP1.30
Rot. Bonds21

About (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide

(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide (PubChem CID 73350607) has the molecular formula C40H54N8O11 and a molecular weight of 822.92 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide
PubChem CID73350607
Molecular FormulaC40H54N8O11
Molecular Weight822.92 g/mol
Exact Mass822.39
IUPAC Name(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O)[C@H](C)OCc1ccccc1)C(C)C
InChIInChI=1S/C40H54N8O11/c1-22(2)19-29(43-39(55)35(24(5)59-21-26-13-10-9-11-14-26)44-38(54)34(23(3)4)41-25(6)49)36(52)42-28(17-18-32(51)46(7)8)31(50)20-47-40(56)27-15-12-16-30(48(57)58)33(27)37(53)45-47/h9-16,22-24,28-29,34-35H,17-21H2,1-8H3,(H,41,49)(H,42,52)(H,43,55)(H,44,54)(H,45,53)/t24-,28-,29-,34-,35-/m0/s1
InChIKeyFPOUHYIBNRERGL-AVJQSYAASA-N
XLogP1.30
TPSA261.01 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.92
LogP ≤ 51.30
H-Bond Donors ≤ 55
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'}

Analyze (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide (CID 73350607) is (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O)[C@H](C)OCc1ccccc1)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide?
The InChIKey is FPOUHYIBNRERGL-AVJQSYAASA-N. The full InChI is InChI=1S/C40H54N8O11/c1-22(2)19-29(43-39(55)35(24(5)59-21-26-13-10-9-11-14-26)44-38(54)34(23(3)4)41-25(6)49)36(52)42-28(17-18-32(51)46(7)8)31(50)20-47-40(56)27-15-12-16-30(48(57)58)33(27)37(53)45-47/h9-16,22-24,28-29,34-35H,17-21H2,1-8H3,(H,41,49)(H,42,52)(H,43,55)(H,44,54)(H,45,53)/t24-,28-,29-,34-,35-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide?
(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide has a molecular weight of 822.92 g/mol, XLogP of 1.30, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-N,N-dimethyl-6-(5-nitro-1,4-dioxo-3H-phthalazin-2-yl)-5-oxohexanamide is sourced from PubChem (CID 73350607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).