2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid

C36H44N5O10P — CID 10771280

IUPAC2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
SMILESNC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIInChI=1S/C36H44N5O10P/c37-30(42)21-29(31(43)38-19-7-11-26-10-6-9-25-8-2-3-12-27(25)26)40-35(48)36(17-4-1-5-18-36)41-32(44)28(39-33(45)34(46)47)20-23-13-15-24(16-14-23)22-52(49,50)51/h2-3,6,8-10,12-16,28-29H,1,4-5,7,11,17-22H2,(H2,37,42)(H,38,43)(H,39,45)(H,40,48)(H,41,44)(H,46,47)(H2,49,50,51)/t28-,29+/m1/s1
InChIKeyLBUZYNYSEBMSDQ-WDYNHAJCSA-N
MW737.75 g/mol
LogP1.56
Rot. Bonds16

About 2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid

2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid (PubChem CID 10771280) has the molecular formula C36H44N5O10P and a molecular weight of 737.75 g/mol. Its IUPAC name is 2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
PubChem CID10771280
Molecular FormulaC36H44N5O10P
Molecular Weight737.75 g/mol
Exact Mass737.28
IUPAC Name2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
SMILESNC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIInChI=1S/C36H44N5O10P/c37-30(42)21-29(31(43)38-19-7-11-26-10-6-9-25-8-2-3-12-27(25)26)40-35(48)36(17-4-1-5-18-36)41-32(44)28(39-33(45)34(46)47)20-23-13-15-24(16-14-23)22-52(49,50)51/h2-3,6,8-10,12-16,28-29H,1,4-5,7,11,17-22H2,(H2,37,42)(H,38,43)(H,39,45)(H,40,48)(H,41,44)(H,46,47)(H2,49,50,51)/t28-,29+/m1/s1
InChIKeyLBUZYNYSEBMSDQ-WDYNHAJCSA-N
XLogP1.56
TPSA254.32 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.75
LogP ≤ 51.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid (CID 10771280) is 2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid is NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12.
What is the InChIKey of 2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid?
The InChIKey is LBUZYNYSEBMSDQ-WDYNHAJCSA-N. The full InChI is InChI=1S/C36H44N5O10P/c37-30(42)21-29(31(43)38-19-7-11-26-10-6-9-25-8-2-3-12-27(25)26)40-35(48)36(17-4-1-5-18-36)41-32(44)28(39-33(45)34(46)47)20-23-13-15-24(16-14-23)22-52(49,50)51/h2-3,6,8-10,12-16,28-29H,1,4-5,7,11,17-22H2,(H2,37,42)(H,38,43)(H,39,45)(H,40,48)(H,41,44)(H,46,47)(H2,49,50,51)/t28-,29+/m1/s1.
What are the key properties of 2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid?
2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 737.75 g/mol, XLogP of 1.56, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 10771280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).