(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

C45H80N12O10S2 — CID 127034095

IUPAC(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
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CNC(=O)CCCCCCC(=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/C45H80N12O10S2/c1-30(58)53-33-17-10-14-25-49-39(61)28-51-37(59)20-6-4-5-7-21-38(60)52-29-40(62)50-26-15-11-19-35(43(65)54-32(41(47)63)22-27-69-3)56-45(67)36(18-9-13-24-48-31(2)68)57-44(66)34(55-42(33)64)16-8-12-23-46/h32-36H,4-29,46H2,1-3H3,(H2,47,63)(H,48,68)(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,58)(H,54,65)(H,55,64)(H,56,67)(H,57,66)/t32-,33-,34-,35-,36-/m0/s1
InChIKeyDCTRQERVJUJWET-XYPUQJIVSA-N
MW1013.34 g/mol
LogP-0.94
Rot. Bonds16

About (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

(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 (PubChem CID 127034095) has the molecular formula C45H80N12O10S2 and a molecular weight of 1013.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127034095
Molecular FormulaC45H80N12O10S2
Molecular Weight1013.34 g/mol
Exact Mass1012.56
IUPAC Name(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
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CNC(=O)CCCCCCC(=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/C45H80N12O10S2/c1-30(58)53-33-17-10-14-25-49-39(61)28-51-37(59)20-6-4-5-7-21-38(60)52-29-40(62)50-26-15-11-19-35(43(65)54-32(41(47)63)22-27-69-3)56-45(67)36(18-9-13-24-48-31(2)68)57-44(66)34(55-42(33)64)16-8-12-23-46/h32-36H,4-29,46H2,1-3H3,(H2,47,63)(H,48,68)(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,58)(H,54,65)(H,55,64)(H,56,67)(H,57,66)/t32-,33-,34-,35-,36-/m0/s1
InChIKeyDCTRQERVJUJWET-XYPUQJIVSA-N
XLogP-0.94
TPSA343.04 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.34
LogP ≤ 5-0.94
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CNC(=O)CCCCCCC(=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,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?
The InChIKey is DCTRQERVJUJWET-XYPUQJIVSA-N. The full InChI is InChI=1S/C45H80N12O10S2/c1-30(58)53-33-17-10-14-25-49-39(61)28-51-37(59)20-6-4-5-7-21-38(60)52-29-40(62)50-26-15-11-19-35(43(65)54-32(41(47)63)22-27-69-3)56-45(67)36(18-9-13-24-48-31(2)68)57-44(66)34(55-42(33)64)16-8-12-23-46/h32-36H,4-29,46H2,1-3H3,(H2,47,63)(H,48,68)(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,58)(H,54,65)(H,55,64)(H,56,67)(H,57,66)/t32-,33-,34-,35-,36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1013.34 g/mol, XLogP of -0.94, 16 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127034095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).