N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide

C26H41N5O5S2 — CID 90751449

IUPACN-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCNC(=O)C1CCC(Cn2c(O)cc(S)c2O)CC1
InChIInChI=1S/C26H41N5O5S2/c32-21(6-2-1-5-20-23-18(15-38-20)29-26(36)30-23)27-11-3-4-12-28-24(34)17-9-7-16(8-10-17)14-31-22(33)13-19(37)25(31)35/h13,16-18,20,23,33,35,37H,1-12,14-15H2,(H,27,32)(H,28,34)(H2,29,30,36)/t16?,17?,18-,20-,23-/m0/s1
InChIKeyFPOVJYVWUJXVSZ-XYCOJPAGSA-N
MW567.78 g/mol
LogP2.73
Rot. Bonds13

About N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide

N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 90751449) has the molecular formula C26H41N5O5S2 and a molecular weight of 567.78 g/mol. Its IUPAC name is N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID90751449
Molecular FormulaC26H41N5O5S2
Molecular Weight567.78 g/mol
Exact Mass567.25
IUPAC NameN-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCNC(=O)C1CCC(Cn2c(O)cc(S)c2O)CC1
InChIInChI=1S/C26H41N5O5S2/c32-21(6-2-1-5-20-23-18(15-38-20)29-26(36)30-23)27-11-3-4-12-28-24(34)17-9-7-16(8-10-17)14-31-22(33)13-19(37)25(31)35/h13,16-18,20,23,33,35,37H,1-12,14-15H2,(H,27,32)(H,28,34)(H2,29,30,36)/t16?,17?,18-,20-,23-/m0/s1
InChIKeyFPOVJYVWUJXVSZ-XYCOJPAGSA-N
XLogP2.73
TPSA144.72 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.78
LogP ≤ 52.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide (CID 90751449) is N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCNC(=O)C1CCC(Cn2c(O)cc(S)c2O)CC1.
What is the InChIKey of N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is FPOVJYVWUJXVSZ-XYCOJPAGSA-N. The full InChI is InChI=1S/C26H41N5O5S2/c32-21(6-2-1-5-20-23-18(15-38-20)29-26(36)30-23)27-11-3-4-12-28-24(34)17-9-7-16(8-10-17)14-31-22(33)13-19(37)25(31)35/h13,16-18,20,23,33,35,37H,1-12,14-15H2,(H,27,32)(H,28,34)(H2,29,30,36)/t16?,17?,18-,20-,23-/m0/s1.
What are the key properties of N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide?
N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 567.78 g/mol, XLogP of 2.73, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 90751449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).