(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

C43H76N12O10S2 — CID 127034094

IUPAC(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
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CNC(=O)CCCCC(=O)NCC(=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/C43H76N12O10S2/c1-28(56)51-31-15-8-12-23-47-37(59)26-49-35(57)18-4-5-19-36(58)50-27-38(60)48-24-13-9-17-33(41(63)52-30(39(45)61)20-25-67-3)54-43(65)34(16-7-11-22-46-29(2)66)55-42(64)32(53-40(31)62)14-6-10-21-44/h30-34H,4-27,44H2,1-3H3,(H2,45,61)(H,46,66)(H,47,59)(H,48,60)(H,49,57)(H,50,58)(H,51,56)(H,52,63)(H,53,62)(H,54,65)(H,55,64)/t30-,31-,32-,33-,34-/m0/s1
InChIKeyJQMNHTYSZNHCJL-LJADHVKFSA-N
MW985.29 g/mol
LogP-1.72
Rot. Bonds16

About (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

(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 (PubChem CID 127034094) has the molecular formula C43H76N12O10S2 and a molecular weight of 985.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127034094
Molecular FormulaC43H76N12O10S2
Molecular Weight985.29 g/mol
Exact Mass984.52
IUPAC Name(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
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CNC(=O)CCCCC(=O)NCC(=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/C43H76N12O10S2/c1-28(56)51-31-15-8-12-23-47-37(59)26-49-35(57)18-4-5-19-36(58)50-27-38(60)48-24-13-9-17-33(41(63)52-30(39(45)61)20-25-67-3)54-43(65)34(16-7-11-22-46-29(2)66)55-42(64)32(53-40(31)62)14-6-10-21-44/h30-34H,4-27,44H2,1-3H3,(H2,45,61)(H,46,66)(H,47,59)(H,48,60)(H,49,57)(H,50,58)(H,51,56)(H,52,63)(H,53,62)(H,54,65)(H,55,64)/t30-,31-,32-,33-,34-/m0/s1
InChIKeyJQMNHTYSZNHCJL-LJADHVKFSA-N
XLogP-1.72
TPSA343.04 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.29
LogP ≤ 5-1.72
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CNC(=O)CCCCC(=O)NCC(=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,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?
The InChIKey is JQMNHTYSZNHCJL-LJADHVKFSA-N. The full InChI is InChI=1S/C43H76N12O10S2/c1-28(56)51-31-15-8-12-23-47-37(59)26-49-35(57)18-4-5-19-36(58)50-27-38(60)48-24-13-9-17-33(41(63)52-30(39(45)61)20-25-67-3)54-43(65)34(16-7-11-22-46-29(2)66)55-42(64)32(53-40(31)62)14-6-10-21-44/h30-34H,4-27,44H2,1-3H3,(H2,45,61)(H,46,66)(H,47,59)(H,48,60)(H,49,57)(H,50,58)(H,51,56)(H,52,63)(H,53,62)(H,54,65)(H,55,64)/t30-,31-,32-,33-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 985.29 g/mol, XLogP of -1.72, 16 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127034094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).