2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid

C23H26N10O6S3 — CID 67892211

IUPAC2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid
SMILESNC(N)=NCCC[C@H]1NC(=O)c2csc(n2)-c2csc(n2)-c2csc(n2)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C23H26N10O6S3/c24-23(25)26-3-1-2-10-18(37)27-5-15(34)29-11(4-17(35)36)19(38)28-6-16-30-13(8-40-16)21-33-14(9-42-21)22-32-12(7-41-22)20(39)31-10/h7-11H,1-6H2,(H,27,37)(H,28,38)(H,29,34)(H,31,39)(H,35,36)(H4,24,25,26)/t10-,11-/m1/s1
InChIKeyHEDPDLHLIRWBHB-GHMZBOCLSA-N
MW634.73 g/mol
LogP-0.75
Rot. Bonds6

About 2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid

2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid (PubChem CID 67892211) has the molecular formula C23H26N10O6S3 and a molecular weight of 634.73 g/mol. Its IUPAC name is 2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid
PubChem CID67892211
Molecular FormulaC23H26N10O6S3
Molecular Weight634.73 g/mol
Exact Mass634.12
IUPAC Name2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid
SMILESNC(N)=NCCC[C@H]1NC(=O)c2csc(n2)-c2csc(n2)-c2csc(n2)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C23H26N10O6S3/c24-23(25)26-3-1-2-10-18(37)27-5-15(34)29-11(4-17(35)36)19(38)28-6-16-30-13(8-40-16)21-33-14(9-42-21)22-32-12(7-41-22)20(39)31-10/h7-11H,1-6H2,(H,27,37)(H,28,38)(H,29,34)(H,31,39)(H,35,36)(H4,24,25,26)/t10-,11-/m1/s1
InChIKeyHEDPDLHLIRWBHB-GHMZBOCLSA-N
XLogP-0.75
TPSA256.77 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 5-0.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136802
2-[(5S,8R,14R)-5-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136799
2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
CID 144515278
2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid
CID 10438335
2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 24786639
2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid
CID 11029558
2-[(5S,8R,14R)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136801
2-[(5R,8S,14S)-5-carbamoyl-14-[3-(diaminomethylideneamino)propyl]-7,10,13,16-tetraoxo-4-phenyl-2,3-dithia-6,9,12,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-8-yl]acetic acid
CID 72715028
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
2-[(2S,8S,12R,14S,15E,17S,19R)-8-[3-(diaminomethylideneamino)propyl]-12,14,17,19-tetramethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-en-2-yl]acetic acid
CID 10929817
6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17-hexaoxo-1λ4-thia-4,7,10,13,16-pentazacyclooctadecane-3-carboxylic acid
CID 71317605

Frequently Asked Questions

What is the IUPAC name of 2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid?
The IUPAC name of 2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid (CID 67892211) is 2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid.
What is the SMILES notation for 2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid?
The canonical SMILES for 2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid is NC(N)=NCCC[C@H]1NC(=O)c2csc(n2)-c2csc(n2)-c2csc(n2)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O.
What is the InChIKey of 2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid?
The InChIKey is HEDPDLHLIRWBHB-GHMZBOCLSA-N. The full InChI is InChI=1S/C23H26N10O6S3/c24-23(25)26-3-1-2-10-18(37)27-5-15(34)29-11(4-17(35)36)19(38)28-6-16-30-13(8-40-16)21-33-14(9-42-21)22-32-12(7-41-22)20(39)31-10/h7-11H,1-6H2,(H,27,37)(H,28,38)(H,29,34)(H,31,39)(H,35,36)(H4,24,25,26)/t10-,11-/m1/s1.
What are the key properties of 2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid?
2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid has a molecular weight of 634.73 g/mol, XLogP of -0.75, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid is sourced from PubChem (CID 67892211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).