(2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide

C27H42N3O8P — CID 54316220

IUPAC(2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
SMILESCCOP(=O)(C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC)CN1C(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C27H42N3O8P/c1-9-38-39(35,14-18(12-16(2)3)24(31)29-19(13-17(4)5)25(32)28-6)15-30-26(33)22-20(36-7)10-11-21(37-8)23(22)27(30)34/h10-11,16-19H,9,12-15H2,1-8H3,(H,28,32)(H,29,31)/t18-,19+,39?/m1/s1
InChIKeySOJDTXPSQVYIKU-SACLDIGCSA-N
MW567.62 g/mol
LogP3.51
Rot. Bonds15

About (2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide

(2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide (PubChem CID 54316220) has the molecular formula C27H42N3O8P and a molecular weight of 567.62 g/mol. Its IUPAC name is (2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
PubChem CID54316220
Molecular FormulaC27H42N3O8P
Molecular Weight567.62 g/mol
Exact Mass567.27
IUPAC Name(2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
SMILESCCOP(=O)(C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC)CN1C(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C27H42N3O8P/c1-9-38-39(35,14-18(12-16(2)3)24(31)29-19(13-17(4)5)25(32)28-6)15-30-26(33)22-20(36-7)10-11-21(37-8)23(22)27(30)34/h10-11,16-19H,9,12-15H2,1-8H3,(H,28,32)(H,29,31)/t18-,19+,39?/m1/s1
InChIKeySOJDTXPSQVYIKU-SACLDIGCSA-N
XLogP3.51
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide (CID 54316220) is (2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide is CCOP(=O)(C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC)CN1C(=O)c2c(OC)ccc(OC)c2C1=O.
What is the InChIKey of (2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?
The InChIKey is SOJDTXPSQVYIKU-SACLDIGCSA-N. The full InChI is InChI=1S/C27H42N3O8P/c1-9-38-39(35,14-18(12-16(2)3)24(31)29-19(13-17(4)5)25(32)28-6)15-30-26(33)22-20(36-7)10-11-21(37-8)23(22)27(30)34/h10-11,16-19H,9,12-15H2,1-8H3,(H,28,32)(H,29,31)/t18-,19+,39?/m1/s1.
What are the key properties of (2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?
(2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide has a molecular weight of 567.62 g/mol, XLogP of 3.51, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 54316220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).