28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide

C38H68N16O11S2 — CID 155415642

IUPAC28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
SMILESCC(=O)CC1NC(=O)CNC(=O)C(N)CSSCC(C(N)=O)NC(=O)CNC(=O)C(CCC/N=C(\C)N)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC1=O
InChIInChI=1S/C38H68N16O11S2/c1-19(55)14-26-36(64)52-24(8-4-5-11-39)34(62)51-25(10-7-13-46-38(43)44)35(63)54-30(20(2)56)37(65)53-23(9-6-12-45-21(3)40)33(61)48-16-29(58)50-27(31(42)59)18-67-66-17-22(41)32(60)47-15-28(57)49-26/h20,22-27,30,56H,4-18,39,41H2,1-3H3,(H2,40,45)(H2,42,59)(H,47,60)(H,48,61)(H,49,57)(H,50,58)(H,51,62)(H,52,64)(H,53,65)(H,54,63)(H4,43,44,46)
InChIKeyVIZCOBJLOHAEOS-UHFFFAOYSA-N
MW989.20 g/mol
LogP-6.97
Rot. Bonds16

About 28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide

28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide (PubChem CID 155415642) has the molecular formula C38H68N16O11S2 and a molecular weight of 989.20 g/mol. Its IUPAC name is 28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide.

Molecular Properties

Compound Name28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
PubChem CID155415642
Molecular FormulaC38H68N16O11S2
Molecular Weight989.20 g/mol
Exact Mass988.47
IUPAC Name28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
SMILESCC(=O)CC1NC(=O)CNC(=O)C(N)CSSCC(C(N)=O)NC(=O)CNC(=O)C(CCC/N=C(\C)N)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC1=O
InChIInChI=1S/C38H68N16O11S2/c1-19(55)14-26-36(64)52-24(8-4-5-11-39)34(62)51-25(10-7-13-46-38(43)44)35(63)54-30(20(2)56)37(65)53-23(9-6-12-45-21(3)40)33(61)48-16-29(58)50-27(31(42)59)18-67-66-17-22(41)32(60)47-15-28(57)49-26/h20,22-27,30,56H,4-18,39,41H2,1-3H3,(H2,40,45)(H2,42,59)(H,47,60)(H,48,61)(H,49,57)(H,50,58)(H,51,62)(H,52,64)(H,53,65)(H,54,63)(H4,43,44,46)
InChIKeyVIZCOBJLOHAEOS-UHFFFAOYSA-N
XLogP-6.97
TPSA468.01 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.20
LogP ≤ 5-6.97
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

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 28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide with MolForge

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Related Compounds

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
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
(3S,9S,12S,20R,23S,26S)-15-amino-9-(4-aminobutyl)-23-[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-2,8,11,14,22,25-hexaoxo-17,18-dithia-1,7,10,13,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-20-carboxylic acid
CID 173467158
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
(4R,7S,10S,19R)-19-amino-10-(4-aminobutyl)-7-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid
CID 71462306
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
31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide
CID 57340373
2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
CID 10038719
3-[(2S,5S,8S,11S,14S,17S,20S,26S)-5-(4-aminobutyl)-17,26-bis(2-amino-2-oxoethyl)-11,20-bis(3-aminopropyl)-8-[(1R)-1-hydroxyethyl]-3,6,9,12,15,18,21,24,27-nonaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 11457361
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,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid
CID 177470040
2-[(3S,6S,9S,15S,20R,23S)-15-amino-9-[3-(diaminomethylideneamino)propyl]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
CID 175781479

Frequently Asked Questions

What is the IUPAC name of 28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide?
The IUPAC name of 28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide (CID 155415642) is 28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide.
What is the SMILES notation for 28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide?
The canonical SMILES for 28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide is CC(=O)CC1NC(=O)CNC(=O)C(N)CSSCC(C(N)=O)NC(=O)CNC(=O)C(CCC/N=C(\C)N)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC1=O.
What is the InChIKey of 28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide?
The InChIKey is VIZCOBJLOHAEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N16O11S2/c1-19(55)14-26-36(64)52-24(8-4-5-11-39)34(62)51-25(10-7-13-46-38(43)44)35(63)54-30(20(2)56)37(65)53-23(9-6-12-45-21(3)40)33(61)48-16-29(58)50-27(31(42)59)18-67-66-17-22(41)32(60)47-15-28(57)49-26/h20,22-27,30,56H,4-18,39,41H2,1-3H3,(H2,40,45)(H2,42,59)(H,47,60)(H,48,61)(H,49,57)(H,50,58)(H,51,62)(H,52,64)(H,53,65)(H,54,63)(H4,43,44,46).
What are the key properties of 28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide?
28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide has a molecular weight of 989.20 g/mol, XLogP of -6.97, 16 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide is sourced from PubChem (CID 155415642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).