(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C36H58N6O12 — CID 3006642

IUPAC(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESC=CCC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C1CCCCC1)C(=O)O
InChIInChI=1S/C36H58N6O12/c1-7-12-24(36(53)54)39-35(52)30(22-13-10-9-11-14-22)42-34(51)29(20(5)8-2)41-33(50)25(17-19(3)4)40-31(48)23(15-16-27(44)45)38-32(49)26(18-28(46)47)37-21(6)43/h7,19-20,22-26,29-30H,1,8-18H2,2-6H3,(H,37,43)(H,38,49)(H,39,52)(H,40,48)(H,41,50)(H,42,51)(H,44,45)(H,46,47)(H,53,54)/t20-,23+,24?,25-,26-,29-,30-/m0/s1
InChIKeyWEIRMYCGCXWYOR-IQRJDYRPSA-N
MW766.89 g/mol
LogP0.59
Rot. Bonds24

About (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 3006642) has the molecular formula C36H58N6O12 and a molecular weight of 766.89 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID3006642
Molecular FormulaC36H58N6O12
Molecular Weight766.89 g/mol
Exact Mass766.41
IUPAC Name(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESC=CCC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C1CCCCC1)C(=O)O
InChIInChI=1S/C36H58N6O12/c1-7-12-24(36(53)54)39-35(52)30(22-13-10-9-11-14-22)42-34(51)29(20(5)8-2)41-33(50)25(17-19(3)4)40-31(48)23(15-16-27(44)45)38-32(49)26(18-28(46)47)37-21(6)43/h7,19-20,22-26,29-30H,1,8-18H2,2-6H3,(H,37,43)(H,38,49)(H,39,52)(H,40,48)(H,41,50)(H,42,51)(H,44,45)(H,46,47)(H,53,54)/t20-,23+,24?,25-,26-,29-,30-/m0/s1
InChIKeyWEIRMYCGCXWYOR-IQRJDYRPSA-N
XLogP0.59
TPSA286.50 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.89
LogP ≤ 50.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

AcAsp-D-Gla-Leu-Ile-Cha-Cys
CID 5742851
Ac-Gln-Cha-Asp-Leu-Sar-Leu-OH
CID 166630357
Ac-Gln-Cha-Asp-Leu-Gly-Leu-OH
CID 166630482
AcAsp-Glu-Leu-Glu-Cha-Cys
CID 492309
AcAsp-D-Glu-Leu-Glu-Cha-Cys
CID 492320
(S)-4-((S)-2-Acetylamino-3-carboxy-propionylamino)-4-((R)-(S)-1-{1-[(R)-(R)-1-((S)-1-carboxy-2-mercapto-ethylcarbamoyl)-2-cyclohexyl-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-3-methyl-butylcarbamoyl)-butyric acid
CID 3010050
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxybutyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 3010052
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 3010056
Ac-Gln-Cha-Asp-Leu-Gly-Ala(tBu)-OH
CID 166633511
Asp-D-Glu-Leu-Glu-Cha-Cys
CID 484574
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid
CID 3010058
(S)-4-((S)-1-{(S)-1-[(R)-2-(1-Allyl-5-methyl-2,3-dioxo-hexylcarbamoyl)-pyrrolidine-1-carbonyl]-2-methyl-propylcarbamoyl}-2-methyl-propylcarbamoyl)-4-((S)-2-amino-3-carboxy-propionylamino)-butyric acid
CID 44375559

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 3006642) is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is C=CCC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C1CCCCC1)C(=O)O.
What is the InChIKey of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is WEIRMYCGCXWYOR-IQRJDYRPSA-N. The full InChI is InChI=1S/C36H58N6O12/c1-7-12-24(36(53)54)39-35(52)30(22-13-10-9-11-14-22)42-34(51)29(20(5)8-2)41-33(50)25(17-19(3)4)40-31(48)23(15-16-27(44)45)38-32(49)26(18-28(46)47)37-21(6)43/h7,19-20,22-26,29-30H,1,8-18H2,2-6H3,(H,37,43)(H,38,49)(H,39,52)(H,40,48)(H,41,50)(H,42,51)(H,44,45)(H,46,47)(H,53,54)/t20-,23+,24?,25-,26-,29-,30-/m0/s1.
What are the key properties of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 766.89 g/mol, XLogP of 0.59, 24 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3006642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).