(2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide

C43H48N2O6 — CID 11966885

IUPAC(2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide
SMILESCC1(C)O[C@@H]([C@@H](CCc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@@H](C(CCc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)O1
InChIInChI=1S/C43H48N2O6/c1-43(2)50-39(33(23-21-27-13-5-3-6-14-27)41(48)44-37-31-19-11-9-17-29(31)25-35(37)46)40(51-43)34(24-22-28-15-7-4-8-16-28)42(49)45-38-32-20-12-10-18-30(32)26-36(38)47/h3-20,33-40,46-47H,21-26H2,1-2H3,(H,44,48)(H,45,49)/t33-,34?,35-,36-,37+,38+,39+,40-/m1/s1
InChIKeyPRXQITYLLQVKQQ-PGTOOXMGSA-N
MW688.87 g/mol
LogP5.55
Rot. Bonds12

About (2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide

(2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide (PubChem CID 11966885) has the molecular formula C43H48N2O6 and a molecular weight of 688.87 g/mol. Its IUPAC name is (2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide
PubChem CID11966885
Molecular FormulaC43H48N2O6
Molecular Weight688.87 g/mol
Exact Mass688.35
IUPAC Name(2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide
SMILESCC1(C)O[C@@H]([C@@H](CCc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@@H](C(CCc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)O1
InChIInChI=1S/C43H48N2O6/c1-43(2)50-39(33(23-21-27-13-5-3-6-14-27)41(48)44-37-31-19-11-9-17-29(31)25-35(37)46)40(51-43)34(24-22-28-15-7-4-8-16-28)42(49)45-38-32-20-12-10-18-30(32)26-36(38)47/h3-20,33-40,46-47H,21-26H2,1-2H3,(H,44,48)(H,45,49)/t33-,34?,35-,36-,37+,38+,39+,40-/m1/s1
InChIKeyPRXQITYLLQVKQQ-PGTOOXMGSA-N
XLogP5.55
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide with MolForge

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Related Compounds

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2-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide
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1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-phenylethyl)urea
CID 75266020
5-amino-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-methylpentanamide
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N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylpropanamide
CID 70273214
(2S)-2-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
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CID 59923169
(2S)-2-hydroxy-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylacetamide
CID 97237159
2-amino-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methoxypentanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide?
The IUPAC name of (2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide (CID 11966885) is (2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide.
What is the SMILES notation for (2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide?
The canonical SMILES for (2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide is CC1(C)O[C@@H]([C@@H](CCc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@@H](C(CCc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)O1.
What is the InChIKey of (2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide?
The InChIKey is PRXQITYLLQVKQQ-PGTOOXMGSA-N. The full InChI is InChI=1S/C43H48N2O6/c1-43(2)50-39(33(23-21-27-13-5-3-6-14-27)41(48)44-37-31-19-11-9-17-29(31)25-35(37)46)40(51-43)34(24-22-28-15-7-4-8-16-28)42(49)45-38-32-20-12-10-18-30(32)26-36(38)47/h3-20,33-40,46-47H,21-26H2,1-2H3,(H,44,48)(H,45,49)/t33-,34?,35-,36-,37+,38+,39+,40-/m1/s1.
What are the key properties of (2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide?
(2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide has a molecular weight of 688.87 g/mol, XLogP of 5.55, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(4R,5S)-5-[(2R)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutanamide is sourced from PubChem (CID 11966885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).