3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane

C47H81N13O19S2 — CID 142912323

IUPAC3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane
SMILESCC.CC[C@@H](C)C1NC(=O)C(NC(=O)CCCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C45H75N13O19S2.C2H6/c1-3-26(2)39-44(77)53-27(8-7-13-49-45(46)47)41(74)52-28(10-11-33(61)62)42(75)54-29(40(73)50-18-34(63)64)24-78-79-25-30(43(76)55-39)51-31(59)9-5-4-6-12-48-32(60)19-57(21-36(67)68)16-14-56(20-35(65)66)15-17-58(22-37(69)70)23-38(71)72;1-2/h26-30,39H,3-25H2,1-2H3,(H,48,60)(H,50,73)(H,51,59)(H,52,74)(H,53,77)(H,54,75)(H,55,76)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H4,46,47,49);1-2H3/t26-,27+,28+,29?,30?,39?;/m1./s1
InChIKeyLYHXPQMMMWFTSZ-NKJPVAGNSA-N
MW1196.37 g/mol
LogP-4.08
Rot. Bonds35

About 3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane

3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane (PubChem CID 142912323) has the molecular formula C47H81N13O19S2 and a molecular weight of 1196.37 g/mol. Its IUPAC name is 3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane.

Molecular Properties

Compound Name3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane
PubChem CID142912323
Molecular FormulaC47H81N13O19S2
Molecular Weight1196.37 g/mol
Exact Mass1195.52
IUPAC Name3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane
SMILESCC.CC[C@@H](C)C1NC(=O)C(NC(=O)CCCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C45H75N13O19S2.C2H6/c1-3-26(2)39-44(77)53-27(8-7-13-49-45(46)47)41(74)52-28(10-11-33(61)62)42(75)54-29(40(73)50-18-34(63)64)24-78-79-25-30(43(76)55-39)51-31(59)9-5-4-6-12-48-32(60)19-57(21-36(67)68)16-14-56(20-35(65)66)15-17-58(22-37(69)70)23-38(71)72;1-2/h26-30,39H,3-25H2,1-2H3,(H,48,60)(H,50,73)(H,51,59)(H,52,74)(H,53,77)(H,54,75)(H,55,76)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H4,46,47,49);1-2H3/t26-,27+,28+,29?,30?,39?;/m1./s1
InChIKeyLYHXPQMMMWFTSZ-NKJPVAGNSA-N
XLogP-4.08
TPSA501.62 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.37
LogP ≤ 5-4.08
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane with MolForge

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Related Compounds

(2S)-2-[[(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-13,22-bis[(2S)-butan-2-yl]-10,25-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24,27-octaoxo-7,16,19-tri(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46735191
3-[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40R)-40-acetamido-13,31-bis(4-aminobutyl)-34-[(2S)-butan-2-yl]-4-carbamoyl-22-(carboxymethyl)-16-[3-(diaminomethylideneamino)propyl]-25-methyl-28,37-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38-dodecazacyclohentetracont-7-yl]propanoic acid
CID 166628322
2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-3-[(2-amino-2-oxoethyl)carbamoyl]-9,36-dibenzyl-30-[(2S)-butan-2-yl]-6,15,21-tris[3-(diaminomethylideneamino)propyl]-33-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-12,24,27-tri(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-18-yl]acetic acid
CID 121390440
(4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 59984350
(4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
CID 11557245
(3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 90797153
(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-7-[(2S)-butan-2-yl]-13,19-bis[3-(diaminomethylideneamino)propyl]-10-(hydroxymethyl)-22,25-bis(2-methylpropyl)-16-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
CID 11766677
(7R,10S,13S,16S,22S,28S,31R,34S,40S,43S,46R)-N-(2-amino-2-oxoethyl)-34-(3-amino-3-oxopropyl)-7-[[(2S)-2-aminopropanoyl]amino]-13-[(2S)-butan-2-yl]-43-[3-(diaminomethylideneamino)propyl]-10-methyl-16-(2-methylpropyl)-8,11,14,17,23,29,32,35,41,44-decaoxo-5,48,53-trithia-9,12,15,18,24,30,33,36,42,45-decazahexacyclo[29.20.3.13,50.018,22.024,28.036,40]pentapentaconta-1,3(55),50-triene-46-carboxamide
CID 134146797
(4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
CID 11434310
(4R,7S,10R,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
CID 11422947
(4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
CID 134144508
2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid
CID 71578362

Frequently Asked Questions

What is the IUPAC name of 3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane?
The IUPAC name of 3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane (CID 142912323) is 3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane.
What is the SMILES notation for 3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane?
The canonical SMILES for 3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane is CC.CC[C@@H](C)C1NC(=O)C(NC(=O)CCCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of 3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane?
The InChIKey is LYHXPQMMMWFTSZ-NKJPVAGNSA-N. The full InChI is InChI=1S/C45H75N13O19S2.C2H6/c1-3-26(2)39-44(77)53-27(8-7-13-49-45(46)47)41(74)52-28(10-11-33(61)62)42(75)54-29(40(73)50-18-34(63)64)24-78-79-25-30(43(76)55-39)51-31(59)9-5-4-6-12-48-32(60)19-57(21-36(67)68)16-14-56(20-35(65)66)15-17-58(22-37(69)70)23-38(71)72;1-2/h26-30,39H,3-25H2,1-2H3,(H,48,60)(H,50,73)(H,51,59)(H,52,74)(H,53,77)(H,54,75)(H,55,76)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H4,46,47,49);1-2H3/t26-,27+,28+,29?,30?,39?;/m1./s1.
What are the key properties of 3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane?
3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane has a molecular weight of 1196.37 g/mol, XLogP of -4.08, 35 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S,10S)-16-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-13-[(2R)-butan-2-yl]-4-(carboxymethylcarbamoyl)-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]propanoic acid;ethane is sourced from PubChem (CID 142912323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).