(3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid

C29H50N4O16S — CID 58066969

IUPAC(3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid
SMILESCCN1CCN(CC(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@H](CS)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)CC1
InChIInChI=1S/C29H50N4O16S/c1-2-32-3-5-33(6-4-32)10-14(36)7-15(23(42)25(44)20(38)11-34)27(46)30-17(9-22(40)41)19(37)8-16(24(43)26(45)21(39)12-35)28(47)31-18(13-50)29(48)49/h15-18,20-21,23-26,34-35,38-39,42-45,50H,2-13H2,1H3,(H,30,46)(H,31,47)(H,40,41)(H,48,49)/t15-,16-,17-,18+,20+,21+,23+,24+,25+,26+/m0/s1
InChIKeyWOEORLOSIKWLLJ-LYZOGAKGSA-N
MW742.80 g/mol
LogP-6.62
Rot. Bonds24

About (3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid

(3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid (PubChem CID 58066969) has the molecular formula C29H50N4O16S and a molecular weight of 742.80 g/mol. Its IUPAC name is (3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid.

Molecular Properties

Compound Name(3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid
PubChem CID58066969
Molecular FormulaC29H50N4O16S
Molecular Weight742.80 g/mol
Exact Mass742.29
IUPAC Name(3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid
SMILESCCN1CCN(CC(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@H](CS)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)CC1
InChIInChI=1S/C29H50N4O16S/c1-2-32-3-5-33(6-4-32)10-14(36)7-15(23(42)25(44)20(38)11-34)27(46)30-17(9-22(40)41)19(37)8-16(24(43)26(45)21(39)12-35)28(47)31-18(13-50)29(48)49/h15-18,20-21,23-26,34-35,38-39,42-45,50H,2-13H2,1H3,(H,30,46)(H,31,47)(H,40,41)(H,48,49)/t15-,16-,17-,18+,20+,21+,23+,24+,25+,26+/m0/s1
InChIKeyWOEORLOSIKWLLJ-LYZOGAKGSA-N
XLogP-6.62
TPSA335.26 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.80
LogP ≤ 5-6.62
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid with MolForge

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Related Compounds

(3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid
CID 58066973
(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid
CID 157480624
(2S)-2-[[(2R)-2-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]pentanoic acid
CID 59054802
(2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid
CID 58066991
(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid
CID 157239873
(4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid
CID 58066970
2-acetamido-3-sulfanylpropanoic acid;pentane-1,2,3,4,5-pentol
CID 74947454
(4R,8R,9R,10S,11R)-4-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-9,10,11,12-tetrahydroxy-6-oxo-8-(2-oxopropyl)dodecanoic acid
CID 58067047
(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 157342847
(4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid
CID 158769109
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 18219807
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 10191854

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid?
The IUPAC name of (3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid (CID 58066969) is (3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid.
What is the SMILES notation for (3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid?
The canonical SMILES for (3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid is CCN1CCN(CC(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@H](CS)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)CC1.
What is the InChIKey of (3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid?
The InChIKey is WOEORLOSIKWLLJ-LYZOGAKGSA-N. The full InChI is InChI=1S/C29H50N4O16S/c1-2-32-3-5-33(6-4-32)10-14(36)7-15(23(42)25(44)20(38)11-34)27(46)30-17(9-22(40)41)19(37)8-16(24(43)26(45)21(39)12-35)28(47)31-18(13-50)29(48)49/h15-18,20-21,23-26,34-35,38-39,42-45,50H,2-13H2,1H3,(H,30,46)(H,31,47)(H,40,41)(H,48,49)/t15-,16-,17-,18+,20+,21+,23+,24+,25+,26+/m0/s1.
What are the key properties of (3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid?
(3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid has a molecular weight of 742.80 g/mol, XLogP of -6.62, 24 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid is sourced from PubChem (CID 58066969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).