2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid

C45H67N7O17 — CID 3006649

IUPAC2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid
SMILESC=CCC(NC(=O)C(=O)C(=O)C(CC=C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C45H67N7O17/c1-8-14-27(35(56)36(57)42(63)48-28(15-9-2)45(68)69)47-37(58)30(19-25-16-12-11-13-17-25)51-41(62)34(23(6)10-3)52-40(61)29(18-22(4)5)49-38(59)31(20-26(43(64)65)44(66)67)50-39(60)32(21-33(54)55)46-24(7)53/h8-9,22-23,25-32,34H,1-2,10-21H2,3-7H3,(H,46,53)(H,47,58)(H,48,63)(H,49,59)(H,50,60)(H,51,62)(H,52,61)(H,54,55)(H,64,65)(H,66,67)(H,68,69)/t23-,27?,28?,29-,30-,31+,32-,34-/m0/s1
InChIKeyZUUHRBGODIXFCZ-PFOUQVDYSA-N
MW978.06 g/mol
LogP-0.51
Rot. Bonds32

About 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid

2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid (PubChem CID 3006649) has the molecular formula C45H67N7O17 and a molecular weight of 978.06 g/mol. Its IUPAC name is 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid
PubChem CID3006649
Molecular FormulaC45H67N7O17
Molecular Weight978.06 g/mol
Exact Mass977.46
IUPAC Name2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid
SMILESC=CCC(NC(=O)C(=O)C(=O)C(CC=C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C45H67N7O17/c1-8-14-27(35(56)36(57)42(63)48-28(15-9-2)45(68)69)47-37(58)30(19-25-16-12-11-13-17-25)51-41(62)34(23(6)10-3)52-40(61)29(18-22(4)5)49-38(59)31(20-26(43(64)65)44(66)67)50-39(60)32(21-33(54)55)46-24(7)53/h8-9,22-23,25-32,34H,1-2,10-21H2,3-7H3,(H,46,53)(H,47,58)(H,48,63)(H,49,59)(H,50,60)(H,51,62)(H,52,61)(H,54,55)(H,64,65)(H,66,67)(H,68,69)/t23-,27?,28?,29-,30-,31+,32-,34-/m0/s1
InChIKeyZUUHRBGODIXFCZ-PFOUQVDYSA-N
XLogP-0.51
TPSA387.04 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.06
LogP ≤ 5-0.51
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-methylsulfanylethyl]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 3010054
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 21149058
3-[[2-[[(3R)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-oxo-3-prop-2-enylhex-5-enamide
CID 70147512
2-[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(E)-1-[[(1S)-1-carboxy-2-(4-methoxyphenyl)ethyl]amino]-1,2-dioxohex-4-en-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid
CID 11480129
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 101346675
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 10629482
(4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[(1-oxalocyclopropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 101346669
3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 162428493
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]butanedioic acid
CID 11599475
2-[[(2S)-1-[[(2S)-3-carboxy-1-[[1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 58594152
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 512533
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxybutyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 512534

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid?
The IUPAC name of 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid (CID 3006649) is 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid.
What is the SMILES notation for 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid?
The canonical SMILES for 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid is C=CCC(NC(=O)C(=O)C(=O)C(CC=C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(=O)O.
What is the InChIKey of 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid?
The InChIKey is ZUUHRBGODIXFCZ-PFOUQVDYSA-N. The full InChI is InChI=1S/C45H67N7O17/c1-8-14-27(35(56)36(57)42(63)48-28(15-9-2)45(68)69)47-37(58)30(19-25-16-12-11-13-17-25)51-41(62)34(23(6)10-3)52-40(61)29(18-22(4)5)49-38(59)31(20-26(43(64)65)44(66)67)50-39(60)32(21-33(54)55)46-24(7)53/h8-9,22-23,25-32,34H,1-2,10-21H2,3-7H3,(H,46,53)(H,47,58)(H,48,63)(H,49,59)(H,50,60)(H,51,62)(H,52,61)(H,54,55)(H,64,65)(H,66,67)(H,68,69)/t23-,27?,28?,29-,30-,31+,32-,34-/m0/s1.
What are the key properties of 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid?
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid has a molecular weight of 978.06 g/mol, XLogP of -0.51, 32 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[7-(1-carboxybut-3-enylamino)-5,6,7-trioxohept-1-en-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid is sourced from PubChem (CID 3006649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).