(4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid

C24H40N12O10S2 — CID 171392115

IUPAC(4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid
SMILESNCC(=O)NCC(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C24H40N12O10S2/c25-5-16(38)30-6-17(39)31-7-18(40)34-13-9-47-48-10-14(23(45)46)36-21(43)11(2-1-3-29-24(27)28)33-19(41)8-32-20(42)12(4-15(26)37)35-22(13)44/h11-14H,1-10,25H2,(H2,26,37)(H,30,38)(H,31,39)(H,32,42)(H,33,41)(H,34,40)(H,35,44)(H,36,43)(H,45,46)(H4,27,28,29)/t11-,12-,13-,14-/m0/s1
InChIKeyPOSVRWZCRJTBJI-XUXIUFHCSA-N
MW720.79 g/mol
LogP-7.36
Rot. Bonds13

About (4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid

(4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid (PubChem CID 171392115) has the molecular formula C24H40N12O10S2 and a molecular weight of 720.79 g/mol. Its IUPAC name is (4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid
PubChem CID171392115
Molecular FormulaC24H40N12O10S2
Molecular Weight720.79 g/mol
Exact Mass720.24
IUPAC Name(4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid
SMILESNCC(=O)NCC(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C24H40N12O10S2/c25-5-16(38)30-6-17(39)31-7-18(40)34-13-9-47-48-10-14(23(45)46)36-21(43)11(2-1-3-29-24(27)28)33-19(41)8-32-20(42)12(4-15(26)37)35-22(13)44/h11-14H,1-10,25H2,(H2,26,37)(H,30,38)(H,31,39)(H,32,42)(H,33,41)(H,34,40)(H,35,44)(H,36,43)(H,45,46)(H4,27,28,29)/t11-,12-,13-,14-/m0/s1
InChIKeyPOSVRWZCRJTBJI-XUXIUFHCSA-N
XLogP-7.36
TPSA374.51 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.79
LogP ≤ 5-7.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

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 (4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid with MolForge

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Related Compounds

2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 10392324
(5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid
CID 71767680
19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
CID 163787389
2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
CID 11178569
2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 71765789
2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 177393593
2-[(6S,9S,15S,18R,26S)-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-18-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid
CID 139483622
2-[(3S,6R,11R,14S,17R,20S,26S,29R)-6-acetamido-3-(2-amino-2-oxoethyl)-11-carbamoyl-14,26-bis[3-(diaminomethylideneamino)propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxo-8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-20-yl]acetic acid
CID 73353150
2-[(3S,6R,14S,17S,29S)-6-acetamido-3-(2-amino-2-oxoethyl)-11-carbamoyl-14,26-bis[3-(diaminomethylideneamino)propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxo-8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-20-yl]acetic acid
CID 171360220
2-[(4S,13S,19S,25S)-25-amino-4-carbamoyl-10-(carboxymethyl)-19-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24-heptaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-13-yl]acetic acid
CID 171361646
(5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid
CID 50907044
3-[(3S,6R,11R,14S,17S,20S,26S,29S)-6-acetamido-3-(2-amino-2-oxoethyl)-11-carbamoyl-20-(carboxymethyl)-26-[3-(diaminomethylideneamino)propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxo-8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-14-yl]propanoic acid
CID 10373979

Frequently Asked Questions

What is the IUPAC name of (4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid?
The IUPAC name of (4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid (CID 171392115) is (4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid.
What is the SMILES notation for (4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid?
The canonical SMILES for (4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid is NCC(=O)NCC(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O.
What is the InChIKey of (4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid?
The InChIKey is POSVRWZCRJTBJI-XUXIUFHCSA-N. The full InChI is InChI=1S/C24H40N12O10S2/c25-5-16(38)30-6-17(39)31-7-18(40)34-13-9-47-48-10-14(23(45)46)36-21(43)11(2-1-3-29-24(27)28)33-19(41)8-32-20(42)12(4-15(26)37)35-22(13)44/h11-14H,1-10,25H2,(H2,26,37)(H,30,38)(H,31,39)(H,32,42)(H,33,41)(H,34,40)(H,35,44)(H,36,43)(H,45,46)(H4,27,28,29)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid?
(4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid has a molecular weight of 720.79 g/mol, XLogP of -7.36, 13 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,13S,16R)-16-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid is sourced from PubChem (CID 171392115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).