(2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide

C39H70N10O8S2 — CID 127034360

IUPAC(2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N1)C(N)=O
InChIInChI=1S/C39H70N10O8S2/c1-26(50)45-29-15-8-12-23-43-33(51)18-4-5-19-34(52)44-24-13-9-17-31(37(55)46-28(35(41)53)20-25-59-3)48-39(57)32(16-7-11-22-42-27(2)58)49-38(56)30(47-36(29)54)14-6-10-21-40/h28-32H,4-25,40H2,1-3H3,(H2,41,53)(H,42,58)(H,43,51)(H,44,52)(H,45,50)(H,46,55)(H,47,54)(H,48,57)(H,49,56)/t28-,29-,30-,31-,32-/m0/s1
InChIKeyKTHAWFPSAOFRDZ-XDIGFQIYSA-N
MW871.18 g/mol
LogP0.05
Rot. Bonds16

About (2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide

(2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide (PubChem CID 127034360) has the molecular formula C39H70N10O8S2 and a molecular weight of 871.18 g/mol. Its IUPAC name is (2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide.

Molecular Properties

Compound Name(2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide
PubChem CID127034360
Molecular FormulaC39H70N10O8S2
Molecular Weight871.18 g/mol
Exact Mass870.48
IUPAC Name(2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N1)C(N)=O
InChIInChI=1S/C39H70N10O8S2/c1-26(50)45-29-15-8-12-23-43-33(51)18-4-5-19-34(52)44-24-13-9-17-31(37(55)46-28(35(41)53)20-25-59-3)48-39(57)32(16-7-11-22-42-27(2)58)49-38(56)30(47-36(29)54)14-6-10-21-40/h28-32H,4-25,40H2,1-3H3,(H2,41,53)(H,42,58)(H,43,51)(H,44,52)(H,45,50)(H,46,55)(H,47,54)(H,48,57)(H,49,56)/t28-,29-,30-,31-,32-/m0/s1
InChIKeyKTHAWFPSAOFRDZ-XDIGFQIYSA-N
XLogP0.05
TPSA284.84 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.18
LogP ≤ 50.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ac-Ala-Lys(TAc)-Ala-NHMe
CID 54757795
Ac-Lys(Ac)-Lys(TAc)(TAc)-Nle-NH2
CID 122186869
Ac-Lys(Ac)-Lys(TAc)(TAc)-Nva-NH2
CID 122186870
Ac-Nle-Lys(TAc)(TAc)-Lys(Ac)-NH2
CID 122187734
Ac-Abu-Lys(TAc)(TAc)-Lys(Ac)-NH2
CID 122187736
(2S,5S,8S,27S)-27-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,21,28-pentaoxo-1,4,7,13,22-pentazacyclooctacosane-8-carboxamide
CID 127034092
(2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide
CID 127034093
(2S,5S,8S,31S)-31-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,22,25,32-heptaoxo-1,4,7,13,16,23,26-heptazacyclodotriacontane-8-carboxamide
CID 127034094
(2S,5S,8S,33S)-33-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,24,27,34-heptaoxo-1,4,7,13,16,25,28-heptazacyclotetratriacontane-8-carboxamide
CID 127034095
(2S,5S,8S,23S)-23-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,24-pentaoxo-1,4,7,13,18-pentazacyclotetracosane-8-carboxamide
CID 127034098
Ac-Lys(Ac)-Lys(TAc)(TAc)-Lys(Ac)-NH2
CID 46871954
Ac-Orn(Ac)-Lys(TAc)(TAc)-Orn(Ac)-NH2
CID 46871955

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide?
The IUPAC name of (2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide (CID 127034360) is (2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide.
What is the SMILES notation for (2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide?
The canonical SMILES for (2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide is CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N1)C(N)=O.
What is the InChIKey of (2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide?
The InChIKey is KTHAWFPSAOFRDZ-XDIGFQIYSA-N. The full InChI is InChI=1S/C39H70N10O8S2/c1-26(50)45-29-15-8-12-23-43-33(51)18-4-5-19-34(52)44-24-13-9-17-31(37(55)46-28(35(41)53)20-25-59-3)48-39(57)32(16-7-11-22-42-27(2)58)49-38(56)30(47-36(29)54)14-6-10-21-40/h28-32H,4-25,40H2,1-3H3,(H2,41,53)(H,42,58)(H,43,51)(H,44,52)(H,45,50)(H,46,55)(H,47,54)(H,48,57)(H,49,56)/t28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide?
(2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide has a molecular weight of 871.18 g/mol, XLogP of 0.05, 16 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,25S)-25-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,19,26-pentaoxo-1,4,7,13,20-pentazacyclohexacosane-8-carboxamide is sourced from PubChem (CID 127034360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).