3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide

C32H39ClN6O5S — CID 166555169

IUPAC3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1CCN(CCCNC(=O)CCNC(=O)CN)CC1
InChIInChI=1S/C32H39ClN6O5S/c1-20-15-21(33)16-25(24-5-10-35-26-17-23(45-32(24)26)19-39-29(42)3-4-30(39)43)31(20)44-22-7-13-38(14-8-22)12-2-9-36-27(40)6-11-37-28(41)18-34/h5,10,15-17,22H,2-4,6-9,11-14,18-19,34H2,1H3,(H,36,40)(H,37,41)
InChIKeyQAVIUMSWKUHWKE-UHFFFAOYSA-N
MW655.22 g/mol
LogP3.39
Rot. Bonds13

About 3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide

3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide (PubChem CID 166555169) has the molecular formula C32H39ClN6O5S and a molecular weight of 655.22 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide.

Molecular Properties

Compound Name3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide
PubChem CID166555169
Molecular FormulaC32H39ClN6O5S
Molecular Weight655.22 g/mol
Exact Mass654.24
IUPAC Name3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1CCN(CCCNC(=O)CCNC(=O)CN)CC1
InChIInChI=1S/C32H39ClN6O5S/c1-20-15-21(33)16-25(24-5-10-35-26-17-23(45-32(24)26)19-39-29(42)3-4-30(39)43)31(20)44-22-7-13-38(14-8-22)12-2-9-36-27(40)6-11-37-28(41)18-34/h5,10,15-17,22H,2-4,6-9,11-14,18-19,34H2,1H3,(H,36,40)(H,37,41)
InChIKeyQAVIUMSWKUHWKE-UHFFFAOYSA-N
XLogP3.39
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.22
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide?
The IUPAC name of 3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide (CID 166555169) is 3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide.
What is the SMILES notation for 3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide?
The canonical SMILES for 3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1CCN(CCCNC(=O)CCNC(=O)CN)CC1.
What is the InChIKey of 3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide?
The InChIKey is QAVIUMSWKUHWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6O5S/c1-20-15-21(33)16-25(24-5-10-35-26-17-23(45-32(24)26)19-39-29(42)3-4-30(39)43)31(20)44-22-7-13-38(14-8-22)12-2-9-36-27(40)6-11-37-28(41)18-34/h5,10,15-17,22H,2-4,6-9,11-14,18-19,34H2,1H3,(H,36,40)(H,37,41).
What are the key properties of 3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide?
3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide has a molecular weight of 655.22 g/mol, XLogP of 3.39, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoacetyl)amino]-N-[3-[4-[4-chloro-2-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-methylphenoxy]piperidin-1-yl]propyl]propanamide is sourced from PubChem (CID 166555169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).