2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid

C33H48N6O9S — CID 144663687

IUPAC2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)CC(SCC2(CC(=O)O)CC2)C1=O)C(=O)NCC(=O)Nc1ccc(COC(=O)NCCN)cc1
InChIInChI=1S/C33H48N6O9S/c1-21(2)29(30(45)36-18-26(41)37-23-9-7-22(8-10-23)19-48-32(47)35-14-13-34)38-25(40)6-4-3-5-15-39-27(42)16-24(31(39)46)49-20-33(11-12-33)17-28(43)44/h7-10,21,24,29H,3-6,11-20,34H2,1-2H3,(H,35,47)(H,36,45)(H,37,41)(H,38,40)(H,43,44)/t24?,29-/m0/s1
InChIKeyISNZEVDMKMMAKP-PEFOLFAWSA-N
MW704.85 g/mol
LogP1.74
Rot. Bonds21

About 2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 144663687) has the molecular formula C33H48N6O9S and a molecular weight of 704.85 g/mol. Its IUPAC name is 2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID144663687
Molecular FormulaC33H48N6O9S
Molecular Weight704.85 g/mol
Exact Mass704.32
IUPAC Name2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)CC(SCC2(CC(=O)O)CC2)C1=O)C(=O)NCC(=O)Nc1ccc(COC(=O)NCCN)cc1
InChIInChI=1S/C33H48N6O9S/c1-21(2)29(30(45)36-18-26(41)37-23-9-7-22(8-10-23)19-48-32(47)35-14-13-34)38-25(40)6-4-3-5-15-39-27(42)16-24(31(39)46)49-20-33(11-12-33)17-28(43)44/h7-10,21,24,29H,3-6,11-20,34H2,1-2H3,(H,35,47)(H,36,45)(H,37,41)(H,38,40)(H,43,44)/t24?,29-/m0/s1
InChIKeyISNZEVDMKMMAKP-PEFOLFAWSA-N
XLogP1.74
TPSA226.33 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 51.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate
CID 145415979
[4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate
CID 171833843
[4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 126495797
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea
CID 143794782
[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 176995726
[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907316
[(3S,5S)-5-[(1R,2R)-3-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate
CID 118594348
ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane
CID 145381703
ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane
CID 145381753
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
(3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 122551507

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid (CID 144663687) is 2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)CC(SCC2(CC(=O)O)CC2)C1=O)C(=O)NCC(=O)Nc1ccc(COC(=O)NCCN)cc1.
What is the InChIKey of 2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is ISNZEVDMKMMAKP-PEFOLFAWSA-N. The full InChI is InChI=1S/C33H48N6O9S/c1-21(2)29(30(45)36-18-26(41)37-23-9-7-22(8-10-23)19-48-32(47)35-14-13-34)38-25(40)6-4-3-5-15-39-27(42)16-24(31(39)46)49-20-33(11-12-33)17-28(43)44/h7-10,21,24,29H,3-6,11-20,34H2,1-2H3,(H,35,47)(H,36,45)(H,37,41)(H,38,40)(H,43,44)/t24?,29-/m0/s1.
What are the key properties of 2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 704.85 g/mol, XLogP of 1.74, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 144663687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).