(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

C37H66N10O8S2 — CID 127034098

IUPAC(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
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCC(=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/C37H66N10O8S2/c1-24(48)43-27-13-6-10-21-41-31(49)16-17-32(50)42-22-11-7-15-29(35(53)44-26(33(39)51)18-23-57-3)46-37(55)30(14-5-9-20-40-25(2)56)47-36(54)28(45-34(27)52)12-4-8-19-38/h26-30H,4-23,38H2,1-3H3,(H2,39,51)(H,40,56)(H,41,49)(H,42,50)(H,43,48)(H,44,53)(H,45,52)(H,46,55)(H,47,54)/t26-,27-,28-,29-,30-/m0/s1
InChIKeyOWKCFFYUTGURHW-IIZANFQQSA-N
MW843.13 g/mol
LogP-0.73
Rot. Bonds16

About (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

(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 (PubChem CID 127034098) has the molecular formula C37H66N10O8S2 and a molecular weight of 843.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127034098
Molecular FormulaC37H66N10O8S2
Molecular Weight843.13 g/mol
Exact Mass842.45
IUPAC Name(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
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCC(=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/C37H66N10O8S2/c1-24(48)43-27-13-6-10-21-41-31(49)16-17-32(50)42-22-11-7-15-29(35(53)44-26(33(39)51)18-23-57-3)46-37(55)30(14-5-9-20-40-25(2)56)47-36(54)28(45-34(27)52)12-4-8-19-38/h26-30H,4-23,38H2,1-3H3,(H2,39,51)(H,40,56)(H,41,49)(H,42,50)(H,43,48)(H,44,53)(H,45,52)(H,46,55)(H,47,54)/t26-,27-,28-,29-,30-/m0/s1
InChIKeyOWKCFFYUTGURHW-IIZANFQQSA-N
XLogP-0.73
TPSA284.84 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.13
LogP ≤ 5-0.73
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCC(=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,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?
The InChIKey is OWKCFFYUTGURHW-IIZANFQQSA-N. The full InChI is InChI=1S/C37H66N10O8S2/c1-24(48)43-27-13-6-10-21-41-31(49)16-17-32(50)42-22-11-7-15-29(35(53)44-26(33(39)51)18-23-57-3)46-37(55)30(14-5-9-20-40-25(2)56)47-36(54)28(45-34(27)52)12-4-8-19-38/h26-30H,4-23,38H2,1-3H3,(H2,39,51)(H,40,56)(H,41,49)(H,42,50)(H,43,48)(H,44,53)(H,45,52)(H,46,55)(H,47,54)/t26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 843.13 g/mol, XLogP of -0.73, 16 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127034098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).