(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

C33H45N4O12P — CID 70683304

IUPAC(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(CCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)C)cc1OC
InChIInChI=1S/C33H45N4O12P/c1-20(2)29(31(40)35-23(33(42)43)17-21-9-6-5-7-10-21)36-30(39)25-11-8-16-37(25)32(41)24(19-49-50(44,45)46)34-28(38)15-13-22-12-14-26(47-3)27(18-22)48-4/h5-7,9-10,12,14,18,20,23-25,29H,8,11,13,15-17,19H2,1-4H3,(H,34,38)(H,35,40)(H,36,39)(H,42,43)(H2,44,45,46)/t23-,24-,25-,29-/m0/s1
InChIKeyJNNPOWRGJTZBMI-MGQBIDJDSA-N
MW720.71 g/mol
LogP1.17
Rot. Bonds18

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 70683304) has the molecular formula C33H45N4O12P and a molecular weight of 720.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID70683304
Molecular FormulaC33H45N4O12P
Molecular Weight720.71 g/mol
Exact Mass720.28
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(CCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)C)cc1OC
InChIInChI=1S/C33H45N4O12P/c1-20(2)29(31(40)35-23(33(42)43)17-21-9-6-5-7-10-21)36-30(39)25-11-8-16-37(25)32(41)24(19-49-50(44,45)46)34-28(38)15-13-22-12-14-26(47-3)27(18-22)48-4/h5-7,9-10,12,14,18,20,23-25,29H,8,11,13,15-17,19H2,1-4H3,(H,34,38)(H,35,40)(H,36,39)(H,42,43)(H2,44,45,46)/t23-,24-,25-,29-/m0/s1
InChIKeyJNNPOWRGJTZBMI-MGQBIDJDSA-N
XLogP1.17
TPSA230.13 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.71
LogP ≤ 51.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 70683304) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is COc1ccc(CCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)C)cc1OC.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is JNNPOWRGJTZBMI-MGQBIDJDSA-N. The full InChI is InChI=1S/C33H45N4O12P/c1-20(2)29(31(40)35-23(33(42)43)17-21-9-6-5-7-10-21)36-30(39)25-11-8-16-37(25)32(41)24(19-49-50(44,45)46)34-28(38)15-13-22-12-14-26(47-3)27(18-22)48-4/h5-7,9-10,12,14,18,20,23-25,29H,8,11,13,15-17,19H2,1-4H3,(H,34,38)(H,35,40)(H,36,39)(H,42,43)(H2,44,45,46)/t23-,24-,25-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 720.71 g/mol, XLogP of 1.17, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70683304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).