propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate

C31H43N3O4 — CID 138464733

IUPACpropyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate
SMILESCCCOC(=O)CCN1CCN(c2ccc3c(c2)[C@H](C)C[C@H]3CCN(C)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C31H43N3O4/c1-4-20-37-30(35)13-15-33-16-18-34(19-17-33)27-10-11-28-26(21-24(2)29(28)22-27)12-14-32(3)31(36)38-23-25-8-6-5-7-9-25/h5-11,22,24,26H,4,12-21,23H2,1-3H3/t24-,26-/m1/s1
InChIKeyKFRSSNDIZHSFPC-AOYPEHQESA-N
MW521.70 g/mol
LogP5.40
Rot. Bonds11

About propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate

propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate (PubChem CID 138464733) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namepropyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate
PubChem CID138464733
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Namepropyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate
SMILESCCCOC(=O)CCN1CCN(c2ccc3c(c2)[C@H](C)C[C@H]3CCN(C)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C31H43N3O4/c1-4-20-37-30(35)13-15-33-16-18-34(19-17-33)27-10-11-28-26(21-24(2)29(28)22-27)12-14-32(3)31(36)38-23-25-8-6-5-7-9-25/h5-11,22,24,26H,4,12-21,23H2,1-3H3/t24-,26-/m1/s1
InChIKeyKFRSSNDIZHSFPC-AOYPEHQESA-N
XLogP5.40
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate?
The IUPAC name of propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate (CID 138464733) is propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate?
The canonical SMILES for propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate is CCCOC(=O)CCN1CCN(c2ccc3c(c2)[C@H](C)C[C@H]3CCN(C)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate?
The InChIKey is KFRSSNDIZHSFPC-AOYPEHQESA-N. The full InChI is InChI=1S/C31H43N3O4/c1-4-20-37-30(35)13-15-33-16-18-34(19-17-33)27-10-11-28-26(21-24(2)29(28)22-27)12-14-32(3)31(36)38-23-25-8-6-5-7-9-25/h5-11,22,24,26H,4,12-21,23H2,1-3H3/t24-,26-/m1/s1.
What are the key properties of propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate?
propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate has a molecular weight of 521.70 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[4-[(1S,3R)-3-methyl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2,3-dihydro-1H-inden-5-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 138464733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).