(1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

C55H81N9O11S — CID 134510884

IUPAC(1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1C[C@H](C)CCN1C)C(=O)N(CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H]2Cc3ccc(NC(=O)[C@H](CCCCN)NC(=O)CCCCCN4C(=O)C=CC4=O)cc3[C@H](C(=O)O)C2)cs1)C(C)C
InChIInChI=1S/C55H81N9O11S/c1-9-34(6)49(61-52(71)44-26-33(5)22-25-62(44)8)54(72)63(10-2)43(32(3)4)30-45(75-35(7)65)53-60-42(31-76-53)51(70)58-38-27-36-18-19-37(28-39(36)40(29-38)55(73)74)57-50(69)41(16-13-14-23-56)59-46(66)17-12-11-15-24-64-47(67)20-21-48(64)68/h18-21,28,31-34,38,40-41,43-45,49H,9-17,22-27,29-30,56H2,1-8H3,(H,57,69)(H,58,70)(H,59,66)(H,61,71)(H,73,74)/t33-,34+,38+,40-,41+,43-,44-,45-,49+/m1/s1
InChIKeyCZFITZUNWDVOIG-VOSRBCNZSA-N
MW1076.37 g/mol
LogP5.22
Rot. Bonds28

About (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

(1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 134510884) has the molecular formula C55H81N9O11S and a molecular weight of 1076.37 g/mol. Its IUPAC name is (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
PubChem CID134510884
Molecular FormulaC55H81N9O11S
Molecular Weight1076.37 g/mol
Exact Mass1075.58
IUPAC Name(1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1C[C@H](C)CCN1C)C(=O)N(CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H]2Cc3ccc(NC(=O)[C@H](CCCCN)NC(=O)CCCCCN4C(=O)C=CC4=O)cc3[C@H](C(=O)O)C2)cs1)C(C)C
InChIInChI=1S/C55H81N9O11S/c1-9-34(6)49(61-52(71)44-26-33(5)22-25-62(44)8)54(72)63(10-2)43(32(3)4)30-45(75-35(7)65)53-60-42(31-76-53)51(70)58-38-27-36-18-19-37(28-39(36)40(29-38)55(73)74)57-50(69)41(16-13-14-23-56)59-46(66)17-12-11-15-24-64-47(67)20-21-48(64)68/h18-21,28,31-34,38,40-41,43-45,49H,9-17,22-27,29-30,56H2,1-8H3,(H,57,69)(H,58,70)(H,59,66)(H,61,71)(H,73,74)/t33-,34+,38+,40-,41+,43-,44-,45-,49+/m1/s1
InChIKeyCZFITZUNWDVOIG-VOSRBCNZSA-N
XLogP5.22
TPSA279.84 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001076.37
LogP ≤ 55.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid
CID 131998996
(3R)-1a-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,7b-tetrahydrocyclopropa[a]naphthalene-3-carboxylic acid
CID 163430457
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[(1,2-dimethylpiperidine-2-carbonyl)amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid
CID 118431279
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 123781422
(2S,4S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-methylpentanoic acid
CID 174025376
(1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 118447547
(1R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 144945073
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-methylpentanoate
CID 118447555
[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoyl]-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]amino]carbamic acid
CID 175361801
1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 123709391
[[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate
CID 137426558
(1R,3R)-7-[2-(methylamino)ethoxy]-3-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 137426672

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid (CID 134510884) is (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1C[C@H](C)CCN1C)C(=O)N(CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H]2Cc3ccc(NC(=O)[C@H](CCCCN)NC(=O)CCCCCN4C(=O)C=CC4=O)cc3[C@H](C(=O)O)C2)cs1)C(C)C.
What is the InChIKey of (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is CZFITZUNWDVOIG-VOSRBCNZSA-N. The full InChI is InChI=1S/C55H81N9O11S/c1-9-34(6)49(61-52(71)44-26-33(5)22-25-62(44)8)54(72)63(10-2)43(32(3)4)30-45(75-35(7)65)53-60-42(31-76-53)51(70)58-38-27-36-18-19-37(28-39(36)40(29-38)55(73)74)57-50(69)41(16-13-14-23-56)59-46(66)17-12-11-15-24-64-47(67)20-21-48(64)68/h18-21,28,31-34,38,40-41,43-45,49H,9-17,22-27,29-30,56H2,1-8H3,(H,57,69)(H,58,70)(H,59,66)(H,61,71)(H,73,74)/t33-,34+,38+,40-,41+,43-,44-,45-,49+/m1/s1.
What are the key properties of (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid?
(1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 1076.37 g/mol, XLogP of 5.22, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-7-[[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 134510884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).