(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

C41H74N10O8S2 — CID 127034092

IUPAC(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
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCCCCCC(=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/C41H74N10O8S2/c1-28(52)47-31-17-10-14-25-45-35(53)20-6-4-5-7-21-36(54)46-26-15-11-19-33(39(57)48-30(37(43)55)22-27-61-3)50-41(59)34(18-9-13-24-44-29(2)60)51-40(58)32(49-38(31)56)16-8-12-23-42/h30-34H,4-27,42H2,1-3H3,(H2,43,55)(H,44,60)(H,45,53)(H,46,54)(H,47,52)(H,48,57)(H,49,56)(H,50,59)(H,51,58)/t30-,31-,32-,33-,34-/m0/s1
InChIKeyANBJLSODZNSLHK-LJADHVKFSA-N
MW899.24 g/mol
LogP0.83
Rot. Bonds16

About (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

(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 (PubChem CID 127034092) has the molecular formula C41H74N10O8S2 and a molecular weight of 899.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127034092
Molecular FormulaC41H74N10O8S2
Molecular Weight899.24 g/mol
Exact Mass898.51
IUPAC Name(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
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCCCCCC(=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/C41H74N10O8S2/c1-28(52)47-31-17-10-14-25-45-35(53)20-6-4-5-7-21-36(54)46-26-15-11-19-33(39(57)48-30(37(43)55)22-27-61-3)50-41(59)34(18-9-13-24-44-29(2)60)51-40(58)32(49-38(31)56)16-8-12-23-42/h30-34H,4-27,42H2,1-3H3,(H2,43,55)(H,44,60)(H,45,53)(H,46,54)(H,47,52)(H,48,57)(H,49,56)(H,50,59)(H,51,58)/t30-,31-,32-,33-,34-/m0/s1
InChIKeyANBJLSODZNSLHK-LJADHVKFSA-N
XLogP0.83
TPSA284.84 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.24
LogP ≤ 50.83
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,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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCCCCCC(=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,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?
The InChIKey is ANBJLSODZNSLHK-LJADHVKFSA-N. The full InChI is InChI=1S/C41H74N10O8S2/c1-28(52)47-31-17-10-14-25-45-35(53)20-6-4-5-7-21-36(54)46-26-15-11-19-33(39(57)48-30(37(43)55)22-27-61-3)50-41(59)34(18-9-13-24-44-29(2)60)51-40(58)32(49-38(31)56)16-8-12-23-42/h30-34H,4-27,42H2,1-3H3,(H2,43,55)(H,44,60)(H,45,53)(H,46,54)(H,47,52)(H,48,57)(H,49,56)(H,50,59)(H,51,58)/t30-,31-,32-,33-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 899.24 g/mol, XLogP of 0.83, 16 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127034092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).