[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate

C27H46N4O3 — CID 122429886

IUPAC[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate
SMILESCCC(C)N[C@@H](CCC(=O)OCc1ccc(CNCCN2CCCC2)cc1)C(=O)C(C)(N)CC
InChIInChI=1S/C27H46N4O3/c1-5-21(3)30-24(26(33)27(4,28)6-2)13-14-25(32)34-20-23-11-9-22(10-12-23)19-29-15-18-31-16-7-8-17-31/h9-12,21,24,29-30H,5-8,13-20,28H2,1-4H3/t21?,24-,27?/m0/s1
InChIKeyYJEBFZWHURMHNK-BMMPOPSUSA-N
MW474.69 g/mol
LogP3.15
Rot. Bonds16

About [4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate

[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate (PubChem CID 122429886) has the molecular formula C27H46N4O3 and a molecular weight of 474.69 g/mol. Its IUPAC name is [4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate.

Molecular Properties

Compound Name[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate
PubChem CID122429886
Molecular FormulaC27H46N4O3
Molecular Weight474.69 g/mol
Exact Mass474.36
IUPAC Name[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate
SMILESCCC(C)N[C@@H](CCC(=O)OCc1ccc(CNCCN2CCCC2)cc1)C(=O)C(C)(N)CC
InChIInChI=1S/C27H46N4O3/c1-5-21(3)30-24(26(33)27(4,28)6-2)13-14-25(32)34-20-23-11-9-22(10-12-23)19-29-15-18-31-16-7-8-17-31/h9-12,21,24,29-30H,5-8,13-20,28H2,1-4H3/t21?,24-,27?/m0/s1
InChIKeyYJEBFZWHURMHNK-BMMPOPSUSA-N
XLogP3.15
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate 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 [4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate?
The IUPAC name of [4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate (CID 122429886) is [4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate.
What is the SMILES notation for [4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate?
The canonical SMILES for [4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate is CCC(C)N[C@@H](CCC(=O)OCc1ccc(CNCCN2CCCC2)cc1)C(=O)C(C)(N)CC.
What is the InChIKey of [4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate?
The InChIKey is YJEBFZWHURMHNK-BMMPOPSUSA-N. The full InChI is InChI=1S/C27H46N4O3/c1-5-21(3)30-24(26(33)27(4,28)6-2)13-14-25(32)34-20-23-11-9-22(10-12-23)19-29-15-18-31-16-7-8-17-31/h9-12,21,24,29-30H,5-8,13-20,28H2,1-4H3/t21?,24-,27?/m0/s1.
What are the key properties of [4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate?
[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate has a molecular weight of 474.69 g/mol, XLogP of 3.15, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl (4S)-6-amino-4-(butan-2-ylamino)-6-methyl-5-oxooctanoate is sourced from PubChem (CID 122429886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).