(4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid

C23H35N4O6P — CID 70073594

IUPAC(4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid
SMILESCNC(=O)C[C@@H](C)CCNC(=O)[C@H](CC(C)C)CP(=O)(O)CN1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C23H35N4O6P/c1-14(2)10-16(21(29)26-9-8-15(3)11-19(28)25-4)12-34(32,33)13-27-22(30)17-6-5-7-18(24)20(17)23(27)31/h5-7,14-16H,8-13,24H2,1-4H3,(H,25,28)(H,26,29)(H,32,33)/t15-,16+/m0/s1
InChIKeyPSISCBXBPZIIRQ-JKSUJKDBSA-N
MW494.53 g/mol
LogP2.03
Rot. Bonds12

About (4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid

(4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid (PubChem CID 70073594) has the molecular formula C23H35N4O6P and a molecular weight of 494.53 g/mol. Its IUPAC name is (4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid.

Molecular Properties

Compound Name(4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid
PubChem CID70073594
Molecular FormulaC23H35N4O6P
Molecular Weight494.53 g/mol
Exact Mass494.23
IUPAC Name(4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid
SMILESCNC(=O)C[C@@H](C)CCNC(=O)[C@H](CC(C)C)CP(=O)(O)CN1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C23H35N4O6P/c1-14(2)10-16(21(29)26-9-8-15(3)11-19(28)25-4)12-34(32,33)13-27-22(30)17-6-5-7-18(24)20(17)23(27)31/h5-7,14-16H,8-13,24H2,1-4H3,(H,25,28)(H,26,29)(H,32,33)/t15-,16+/m0/s1
InChIKeyPSISCBXBPZIIRQ-JKSUJKDBSA-N
XLogP2.03
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 (4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid?
The IUPAC name of (4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid (CID 70073594) is (4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid.
What is the SMILES notation for (4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid?
The canonical SMILES for (4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid is CNC(=O)C[C@@H](C)CCNC(=O)[C@H](CC(C)C)CP(=O)(O)CN1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of (4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid?
The InChIKey is PSISCBXBPZIIRQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H35N4O6P/c1-14(2)10-16(21(29)26-9-8-15(3)11-19(28)25-4)12-34(32,33)13-27-22(30)17-6-5-7-18(24)20(17)23(27)31/h5-7,14-16H,8-13,24H2,1-4H3,(H,25,28)(H,26,29)(H,32,33)/t15-,16+/m0/s1.
What are the key properties of (4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid?
(4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid has a molecular weight of 494.53 g/mol, XLogP of 2.03, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1,3-dioxoisoindol-2-yl)methyl-[(2S)-4-methyl-2-[[(3S)-3-methyl-5-(methylamino)-5-oxopentyl]carbamoyl]pentyl]phosphinic acid is sourced from PubChem (CID 70073594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).