[7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid

C28H38N5O10P — CID 167213617

IUPAC[7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)Nc1ccc2c(CP(=O)(O)O)cc(=O)oc2c1)C(C)C
InChIInChI=1S/C28H38N5O10P/c1-14(2)24(27(38)31-19-8-9-20-18(13-44(40,41)42)11-23(35)43-22(20)12-19)32-26(37)21-7-6-10-33(21)28(39)16(4)30-25(36)15(3)29-17(5)34/h8-9,11-12,14-16,21,24H,6-7,10,13H2,1-5H3,(H,29,34)(H,30,36)(H,31,38)(H,32,37)(H2,40,41,42)/t15-,16-,21+,24-/m0/s1
InChIKeyFWFQCSOCHRTFPS-PPELCYSXSA-N
MW635.61 g/mol
LogP0.57
Rot. Bonds11

About [7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid

[7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid (PubChem CID 167213617) has the molecular formula C28H38N5O10P and a molecular weight of 635.61 g/mol. Its IUPAC name is [7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid.

Molecular Properties

Compound Name[7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid
PubChem CID167213617
Molecular FormulaC28H38N5O10P
Molecular Weight635.61 g/mol
Exact Mass635.24
IUPAC Name[7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)Nc1ccc2c(CP(=O)(O)O)cc(=O)oc2c1)C(C)C
InChIInChI=1S/C28H38N5O10P/c1-14(2)24(27(38)31-19-8-9-20-18(13-44(40,41)42)11-23(35)43-22(20)12-19)32-26(37)21-7-6-10-33(21)28(39)16(4)30-25(36)15(3)29-17(5)34/h8-9,11-12,14-16,21,24H,6-7,10,13H2,1-5H3,(H,29,34)(H,30,36)(H,31,38)(H,32,37)(H2,40,41,42)/t15-,16-,21+,24-/m0/s1
InChIKeyFWFQCSOCHRTFPS-PPELCYSXSA-N
XLogP0.57
TPSA224.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.61
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15021805
4-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 125032891
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67726436
(2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 87510071
4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 166868308
(2S)-1-[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 155546228
(2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 68564277
(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 102513382
methyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 73348565
4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 129392646
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175941092
(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 22816598

Frequently Asked Questions

What is the IUPAC name of [7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid?
The IUPAC name of [7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid (CID 167213617) is [7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid.
What is the SMILES notation for [7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid?
The canonical SMILES for [7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid is CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)Nc1ccc2c(CP(=O)(O)O)cc(=O)oc2c1)C(C)C.
What is the InChIKey of [7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid?
The InChIKey is FWFQCSOCHRTFPS-PPELCYSXSA-N. The full InChI is InChI=1S/C28H38N5O10P/c1-14(2)24(27(38)31-19-8-9-20-18(13-44(40,41)42)11-23(35)43-22(20)12-19)32-26(37)21-7-6-10-33(21)28(39)16(4)30-25(36)15(3)29-17(5)34/h8-9,11-12,14-16,21,24H,6-7,10,13H2,1-5H3,(H,29,34)(H,30,36)(H,31,38)(H,32,37)(H2,40,41,42)/t15-,16-,21+,24-/m0/s1.
What are the key properties of [7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid?
[7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid has a molecular weight of 635.61 g/mol, XLogP of 0.57, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid is sourced from PubChem (CID 167213617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).