[1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid

C33H50N5O10P — CID 54565244

IUPAC[1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)C(CN1C(=O)CC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1=O)P(=O)(O)O
InChIInChI=1S/C33H50N5O10P/c1-20(2)16-23(29(40)36-25(17-21(3)4)30(41)34-5)27(49(45,46)47)18-38-28(39)14-13-24(32(38)43)35-31(42)26-12-9-15-37(26)33(44)48-19-22-10-7-6-8-11-22/h6-8,10-11,20-21,23-27H,9,12-19H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)(H2,45,46,47)/t23?,24-,25+,26+,27?/m1/s1
InChIKeyZTIXEPPQWCZGPZ-GAUKZFNGSA-N
MW707.76 g/mol
LogP1.91
Rot. Bonds15

About [1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid

[1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid (PubChem CID 54565244) has the molecular formula C33H50N5O10P and a molecular weight of 707.76 g/mol. Its IUPAC name is [1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid
PubChem CID54565244
Molecular FormulaC33H50N5O10P
Molecular Weight707.76 g/mol
Exact Mass707.33
IUPAC Name[1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)C(CN1C(=O)CC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1=O)P(=O)(O)O
InChIInChI=1S/C33H50N5O10P/c1-20(2)16-23(29(40)36-25(17-21(3)4)30(41)34-5)27(49(45,46)47)18-38-28(39)14-13-24(32(38)43)35-31(42)26-12-9-15-37(26)33(44)48-19-22-10-7-6-8-11-22/h6-8,10-11,20-21,23-27H,9,12-19H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)(H2,45,46,47)/t23?,24-,25+,26+,27?/m1/s1
InChIKeyZTIXEPPQWCZGPZ-GAUKZFNGSA-N
XLogP1.91
TPSA211.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.76
LogP ≤ 51.91
H-Bond Donors ≤ 55
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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Related Compounds

benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 129449829
benzyl 2-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
CID 4528753
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid
CID 54372025
benzyl (2R)-2-[[(2S)-1-(2-amino-2-oxoethoxy)-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 57251390
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
(2S)-3-methylsulfanyl-2-[[(2R)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 25425693
benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 67784510
benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131710410

Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid?
The IUPAC name of [1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid (CID 54565244) is [1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid.
What is the SMILES notation for [1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid?
The canonical SMILES for [1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid is CNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)C(CN1C(=O)CC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1=O)P(=O)(O)O.
What is the InChIKey of [1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid?
The InChIKey is ZTIXEPPQWCZGPZ-GAUKZFNGSA-N. The full InChI is InChI=1S/C33H50N5O10P/c1-20(2)16-23(29(40)36-25(17-21(3)4)30(41)34-5)27(49(45,46)47)18-38-28(39)14-13-24(32(38)43)35-31(42)26-12-9-15-37(26)33(44)48-19-22-10-7-6-8-11-22/h6-8,10-11,20-21,23-27H,9,12-19H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)(H2,45,46,47)/t23?,24-,25+,26+,27?/m1/s1.
What are the key properties of [1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid?
[1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid has a molecular weight of 707.76 g/mol, XLogP of 1.91, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-2,6-dioxo-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]piperidin-1-yl]-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexan-2-yl]phosphonic acid is sourced from PubChem (CID 54565244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).