(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid

C22H33N4O6P — CID 67863331

IUPAC(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)CP(=O)(O)CN1C(=O)c2ccncc2C1=O
InChIInChI=1S/C22H33N4O6P/c1-13(2)8-15(19(27)25-18(9-14(3)4)20(28)23-5)11-33(31,32)12-26-21(29)16-6-7-24-10-17(16)22(26)30/h6-7,10,13-15,18H,8-9,11-12H2,1-5H3,(H,23,28)(H,25,27)(H,31,32)/t15?,18-/m0/s1
InChIKeyDFPWOOGVDYTRRZ-PKHIMPSTSA-N
MW480.50 g/mol
LogP1.84
Rot. Bonds11

About (1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid

(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid (PubChem CID 67863331) has the molecular formula C22H33N4O6P and a molecular weight of 480.50 g/mol. Its IUPAC name is (1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid.

Molecular Properties

Compound Name(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
PubChem CID67863331
Molecular FormulaC22H33N4O6P
Molecular Weight480.50 g/mol
Exact Mass480.21
IUPAC Name(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)CP(=O)(O)CN1C(=O)c2ccncc2C1=O
InChIInChI=1S/C22H33N4O6P/c1-13(2)8-15(19(27)25-18(9-14(3)4)20(28)23-5)11-33(31,32)12-26-21(29)16-6-7-24-10-17(16)22(26)30/h6-7,10,13-15,18H,8-9,11-12H2,1-5H3,(H,23,28)(H,25,27)(H,31,32)/t15?,18-/m0/s1
InChIKeyDFPWOOGVDYTRRZ-PKHIMPSTSA-N
XLogP1.84
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The IUPAC name of (1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid (CID 67863331) is (1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid.
What is the SMILES notation for (1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The canonical SMILES for (1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid is CNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)CP(=O)(O)CN1C(=O)c2ccncc2C1=O.
What is the InChIKey of (1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The InChIKey is DFPWOOGVDYTRRZ-PKHIMPSTSA-N. The full InChI is InChI=1S/C22H33N4O6P/c1-13(2)8-15(19(27)25-18(9-14(3)4)20(28)23-5)11-33(31,32)12-26-21(29)16-6-7-24-10-17(16)22(26)30/h6-7,10,13-15,18H,8-9,11-12H2,1-5H3,(H,23,28)(H,25,27)(H,31,32)/t15?,18-/m0/s1.
What are the key properties of (1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid has a molecular weight of 480.50 g/mol, XLogP of 1.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid is sourced from PubChem (CID 67863331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).