5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid

C43H67N7O15S2 — CID 59471397

IUPAC5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
SMILESCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@@H]1NC(=O)[C@@H](N)CSSC[C@@H](C(=O)C[C@@H](Cc2ccc(O)cc2)C(N)=O)CC1=O)C(=O)O
InChIInChI=1S/C43H67N7O15S2/c1-2-37(54)49-34(43(60)61)10-11-38(55)47-13-15-62-17-20-65-25-40(57)48-14-16-63-18-19-64-24-39(56)46-12-4-3-5-33-36(53)23-30(26-66-67-27-32(44)42(59)50-33)35(52)22-29(41(45)58)21-28-6-8-31(51)9-7-28/h6-9,29-30,32-34,51H,2-5,10-27,44H2,1H3,(H2,45,58)(H,46,56)(H,47,55)(H,48,57)(H,49,54)(H,50,59)(H,60,61)/t29-,30+,32+,33+,34?/m1/s1
InChIKeyIJWVRDDPLYZHTA-FCCVSLHLSA-N
MW986.18 g/mol
LogP-0.88
Rot. Bonds33

About 5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid

5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid (PubChem CID 59471397) has the molecular formula C43H67N7O15S2 and a molecular weight of 986.18 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid.

Molecular Properties

Compound Name5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
PubChem CID59471397
Molecular FormulaC43H67N7O15S2
Molecular Weight986.18 g/mol
Exact Mass985.41
IUPAC Name5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
SMILESCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@@H]1NC(=O)[C@@H](N)CSSC[C@@H](C(=O)C[C@@H](Cc2ccc(O)cc2)C(N)=O)CC1=O)C(=O)O
InChIInChI=1S/C43H67N7O15S2/c1-2-37(54)49-34(43(60)61)10-11-38(55)47-13-15-62-17-20-65-25-40(57)48-14-16-63-18-19-64-24-39(56)46-12-4-3-5-33-36(53)23-30(26-66-67-27-32(44)42(59)50-33)35(52)22-29(41(45)58)21-28-6-8-31(51)9-7-28/h6-9,29-30,32-34,51H,2-5,10-27,44H2,1H3,(H2,45,58)(H,46,56)(H,47,55)(H,48,57)(H,49,54)(H,50,59)(H,60,61)/t29-,30+,32+,33+,34?/m1/s1
InChIKeyIJWVRDDPLYZHTA-FCCVSLHLSA-N
XLogP-0.88
TPSA343.20 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.18
LogP ≤ 5-0.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid with MolForge

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Related Compounds

18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid
CID 59471381
potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide
CID 59471354
5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
CID 58502938
18-[[(3S)-9-[2-[2-[2-[2-[2-[[(5R,8R)-13-amino-8-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-13-imino-7-methyl-5-(4-methyl-2-oxohexyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2,6-dioxononan-3-yl]amino]-18-oxooctadecanoic acid
CID 147696541
5-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 143771949
CID 171545716
CID 171545716
(2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid
CID 149362909
5-[2-[2-[2-[2-[2-[2-[[1-carboxy-5-(propanoylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoic acid
CID 88913068
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-amino-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 24809496
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 171545660
(2S)-5-[2-[2-[5-[2-[2-[[(5S)-7-[[(2R,5S)-1,10-diamino-2-[(4-hydroxyphenyl)methyl]-10-imino-1,4-dioxodecan-5-yl]-methylamino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid
CID 158144499
(4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid
CID 59471415

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid?
The IUPAC name of 5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid (CID 59471397) is 5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid.
What is the SMILES notation for 5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid?
The canonical SMILES for 5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid is CCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@@H]1NC(=O)[C@@H](N)CSSC[C@@H](C(=O)C[C@@H](Cc2ccc(O)cc2)C(N)=O)CC1=O)C(=O)O.
What is the InChIKey of 5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid?
The InChIKey is IJWVRDDPLYZHTA-FCCVSLHLSA-N. The full InChI is InChI=1S/C43H67N7O15S2/c1-2-37(54)49-34(43(60)61)10-11-38(55)47-13-15-62-17-20-65-25-40(57)48-14-16-63-18-19-64-24-39(56)46-12-4-3-5-33-36(53)23-30(26-66-67-27-32(44)42(59)50-33)35(52)22-29(41(45)58)21-28-6-8-31(51)9-7-28/h6-9,29-30,32-34,51H,2-5,10-27,44H2,1H3,(H2,45,58)(H,46,56)(H,47,55)(H,48,57)(H,49,54)(H,50,59)(H,60,61)/t29-,30+,32+,33+,34?/m1/s1.
What are the key properties of 5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid?
5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid has a molecular weight of 986.18 g/mol, XLogP of -0.88, 33 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid is sourced from PubChem (CID 59471397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).