2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid

C37H46N6O11 — CID 102005983

IUPAC2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid
SMILESCc1ccc2c(ccn2CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(NC(=O)[C@H](Cc3ccc(C(C(=O)O)C(=O)O)cc3)NC(=O)C(O)O)CCCCC2)c1
InChIInChI=1S/C37H46N6O11/c1-21-6-11-27-24(18-21)12-17-43(27)16-5-15-39-30(45)26(20-28(38)44)41-36(54)37(13-3-2-4-14-37)42-31(46)25(40-32(47)35(52)53)19-22-7-9-23(10-8-22)29(33(48)49)34(50)51/h6-12,17-18,25-26,29,35,52-53H,2-5,13-16,19-20H2,1H3,(H2,38,44)(H,39,45)(H,40,47)(H,41,54)(H,42,46)(H,48,49)(H,50,51)/t25-,26-/m0/s1
InChIKeyRLWURKWCOOBGJE-UIOOFZCWSA-N
MW750.81 g/mol
LogP-0.07
Rot. Bonds18

About 2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid

2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid (PubChem CID 102005983) has the molecular formula C37H46N6O11 and a molecular weight of 750.81 g/mol. Its IUPAC name is 2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid.

Molecular Properties

Compound Name2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid
PubChem CID102005983
Molecular FormulaC37H46N6O11
Molecular Weight750.81 g/mol
Exact Mass750.32
IUPAC Name2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid
SMILESCc1ccc2c(ccn2CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(NC(=O)[C@H](Cc3ccc(C(C(=O)O)C(=O)O)cc3)NC(=O)C(O)O)CCCCC2)c1
InChIInChI=1S/C37H46N6O11/c1-21-6-11-27-24(18-21)12-17-43(27)16-5-15-39-30(45)26(20-28(38)44)41-36(54)37(13-3-2-4-14-37)42-31(46)25(40-32(47)35(52)53)19-22-7-9-23(10-8-22)29(33(48)49)34(50)51/h6-12,17-18,25-26,29,35,52-53H,2-5,13-16,19-20H2,1H3,(H2,38,44)(H,39,45)(H,40,47)(H,41,54)(H,42,46)(H,48,49)(H,50,51)/t25-,26-/m0/s1
InChIKeyRLWURKWCOOBGJE-UIOOFZCWSA-N
XLogP-0.07
TPSA279.48 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.81
LogP ≤ 5-0.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid with MolForge

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Related Compounds

[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1,4-dioxo-1-(3-phenylpropylamino)butan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 154573935
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
(3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
CID 23314963
methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate
CID 100998105
(2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide
CID 59971592
N-[1-[[(2R)-1-oxo-3-phenyl-1-(3-thiomorpholin-4-ylpropylamino)propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23625950
ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate
CID 25155559
N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23625948
methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 10650658
(2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902429
N-[(1-hydroxycyclopentyl)methyl]-N'-(1-propylindol-5-yl)oxamide
CID 111435497
1-amino-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 161168424

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid?
The IUPAC name of 2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid (CID 102005983) is 2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid.
What is the SMILES notation for 2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid?
The canonical SMILES for 2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid is Cc1ccc2c(ccn2CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(NC(=O)[C@H](Cc3ccc(C(C(=O)O)C(=O)O)cc3)NC(=O)C(O)O)CCCCC2)c1.
What is the InChIKey of 2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid?
The InChIKey is RLWURKWCOOBGJE-UIOOFZCWSA-N. The full InChI is InChI=1S/C37H46N6O11/c1-21-6-11-27-24(18-21)12-17-43(27)16-5-15-39-30(45)26(20-28(38)44)41-36(54)37(13-3-2-4-14-37)42-31(46)25(40-32(47)35(52)53)19-22-7-9-23(10-8-22)29(33(48)49)34(50)51/h6-12,17-18,25-26,29,35,52-53H,2-5,13-16,19-20H2,1H3,(H2,38,44)(H,39,45)(H,40,47)(H,41,54)(H,42,46)(H,48,49)(H,50,51)/t25-,26-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid?
2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid has a molecular weight of 750.81 g/mol, XLogP of -0.07, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-[[1-[[(2S)-4-amino-1-[3-(5-methylindol-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[(2,2-dihydroxyacetyl)amino]-3-oxopropyl]phenyl]propanedioic acid is sourced from PubChem (CID 102005983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).