[[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid

C33H54N5O7P — CID 67864088

IUPAC[[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]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@H](CC(C)C)CP(=O)(O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C33H54N5O7P/c1-21(2)16-25(29(39)36-26(17-22(3)4)30(40)34-7)19-46(44,45)20-35-31(41)27(18-23(5)6)37-32(42)28-14-11-15-38(28)33(43)24-12-9-8-10-13-24/h8-10,12-13,21-23,25-28H,11,14-20H2,1-7H3,(H,34,40)(H,35,41)(H,36,39)(H,37,42)(H,44,45)/t25-,26+,27+,28-/m1/s1
InChIKeyMABFFRHWFRANBP-WXIAYYLYSA-N
MW663.80 g/mol
LogP3.11
Rot. Bonds17

About [[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid

[[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid (PubChem CID 67864088) has the molecular formula C33H54N5O7P and a molecular weight of 663.80 g/mol. Its IUPAC name is [[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid.

Molecular Properties

Compound Name[[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
PubChem CID67864088
Molecular FormulaC33H54N5O7P
Molecular Weight663.80 g/mol
Exact Mass663.38
IUPAC Name[[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]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@H](CC(C)C)CP(=O)(O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C33H54N5O7P/c1-21(2)16-25(29(39)36-26(17-22(3)4)30(40)34-7)19-46(44,45)20-35-31(41)27(18-23(5)6)37-32(42)28-14-11-15-38(28)33(43)24-12-9-8-10-13-24/h8-10,12-13,21-23,25-28H,11,14-20H2,1-7H3,(H,34,40)(H,35,41)(H,36,39)(H,37,42)(H,44,45)/t25-,26+,27+,28-/m1/s1
InChIKeyMABFFRHWFRANBP-WXIAYYLYSA-N
XLogP3.11
TPSA174.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.80
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521
(2S)-1-benzoyl-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 139809503
methyl (2S)-3-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10875140
(2S)-1-benzoyl-N-[(2S)-1-oxo-1-(2-oxoethylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 173398428
(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71372548
[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]butyl]phosphinic acid
CID 70079857
tert-butyl (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 162663606
1-benzoyl-N-[2-(diethylamino)-4-methylpentyl]pyrrolidine-2-carboxamide
CID 112823538
(2S)-4-methyl-2-[[(2S)-2-[[(2S)-1-oxaldehydoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 11080528
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
1-(2,2-dimethylpropanoyl)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71328887
(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119364822

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The IUPAC name of [[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid (CID 67864088) is [[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid.
What is the SMILES notation for [[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The canonical SMILES for [[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]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@H](CC(C)C)CP(=O)(O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCCN1C(=O)c1ccccc1.
What is the InChIKey of [[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The InChIKey is MABFFRHWFRANBP-WXIAYYLYSA-N. The full InChI is InChI=1S/C33H54N5O7P/c1-21(2)16-25(29(39)36-26(17-22(3)4)30(40)34-7)19-46(44,45)20-35-31(41)27(18-23(5)6)37-32(42)28-14-11-15-38(28)33(43)24-12-9-8-10-13-24/h8-10,12-13,21-23,25-28H,11,14-20H2,1-7H3,(H,34,40)(H,35,41)(H,36,39)(H,37,42)(H,44,45)/t25-,26+,27+,28-/m1/s1.
What are the key properties of [[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
[[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid has a molecular weight of 663.80 g/mol, XLogP of 3.11, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid is sourced from PubChem (CID 67864088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).