3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide

C40H43N3O5 — CID 11399540

IUPAC3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)C2=O)c1
InChIInChI=1S/C40H43N3O5/c41-38(46)30-16-9-14-28(19-30)20-32-22-33(21-27-12-5-2-6-13-27)43(40(32)48)25-34(44)23-31(18-26-10-3-1-4-11-26)39(47)42-37-35-17-8-7-15-29(35)24-36(37)45/h1-17,19,31-34,36-37,44-45H,18,20-25H2,(H2,41,46)(H,42,47)/t31-,32+,33+,34+,36-,37+/m1/s1
InChIKeyMYZUTXFUCSGVDT-YSBXLBHBSA-N
MW645.80 g/mol
LogP4.17
Rot. Bonds13

About 3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide

3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide (PubChem CID 11399540) has the molecular formula C40H43N3O5 and a molecular weight of 645.80 g/mol. Its IUPAC name is 3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide
PubChem CID11399540
Molecular FormulaC40H43N3O5
Molecular Weight645.80 g/mol
Exact Mass645.32
IUPAC Name3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)C2=O)c1
InChIInChI=1S/C40H43N3O5/c41-38(46)30-16-9-14-28(19-30)20-32-22-33(21-27-12-5-2-6-13-27)43(40(32)48)25-34(44)23-31(18-26-10-3-1-4-11-26)39(47)42-37-35-17-8-7-15-29(35)24-36(37)45/h1-17,19,31-34,36-37,44-45H,18,20-25H2,(H2,41,46)(H,42,47)/t31-,32+,33+,34+,36-,37+/m1/s1
InChIKeyMYZUTXFUCSGVDT-YSBXLBHBSA-N
XLogP4.17
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.80
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide (CID 11399540) is 3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide is NC(=O)c1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)C2=O)c1.
What is the InChIKey of 3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide?
The InChIKey is MYZUTXFUCSGVDT-YSBXLBHBSA-N. The full InChI is InChI=1S/C40H43N3O5/c41-38(46)30-16-9-14-28(19-30)20-32-22-33(21-27-12-5-2-6-13-27)43(40(32)48)25-34(44)23-31(18-26-10-3-1-4-11-26)39(47)42-37-35-17-8-7-15-29(35)24-36(37)45/h1-17,19,31-34,36-37,44-45H,18,20-25H2,(H2,41,46)(H,42,47)/t31-,32+,33+,34+,36-,37+/m1/s1.
What are the key properties of 3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide?
3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide has a molecular weight of 645.80 g/mol, XLogP of 4.17, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 11399540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).