(2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide

C38H42N2O6Si — CID 5482934

IUPAC(2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[Si](O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C38H42N2O6Si/c41-33-21-27-15-7-9-17-31(27)35(33)39-37(43)29(19-25-11-3-1-4-12-25)23-47(45,46)24-30(20-26-13-5-2-6-14-26)38(44)40-36-32-18-10-8-16-28(32)22-34(36)42/h1-18,29-30,33-36,41-42,45-46H,19-24H2,(H,39,43)(H,40,44)/t29-,30-,33-,34-,35+,36+/m1/s1
InChIKeyFHAJFFRLMGECJB-SLJXGACLSA-N
MW650.85 g/mol
LogP3.68
Rot. Bonds12

About (2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide

(2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide (PubChem CID 5482934) has the molecular formula C38H42N2O6Si and a molecular weight of 650.85 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
PubChem CID5482934
Molecular FormulaC38H42N2O6Si
Molecular Weight650.85 g/mol
Exact Mass650.28
IUPAC Name(2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[Si](O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C38H42N2O6Si/c41-33-21-27-15-7-9-17-31(27)35(33)39-37(43)29(19-25-11-3-1-4-12-25)23-47(45,46)24-30(20-26-13-5-2-6-14-26)38(44)40-36-32-18-10-8-16-28(32)22-34(36)42/h1-18,29-30,33-36,41-42,45-46H,19-24H2,(H,39,43)(H,40,44)/t29-,30-,33-,34-,35+,36+/m1/s1
InChIKeyFHAJFFRLMGECJB-SLJXGACLSA-N
XLogP3.68
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide?
The IUPAC name of (2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide (CID 5482934) is (2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide.
What is the SMILES notation for (2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide?
The canonical SMILES for (2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide is O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[Si](O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of (2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide?
The InChIKey is FHAJFFRLMGECJB-SLJXGACLSA-N. The full InChI is InChI=1S/C38H42N2O6Si/c41-33-21-27-15-7-9-17-31(27)35(33)39-37(43)29(19-25-11-3-1-4-12-25)23-47(45,46)24-30(20-26-13-5-2-6-14-26)38(44)40-36-32-18-10-8-16-28(32)22-34(36)42/h1-18,29-30,33-36,41-42,45-46H,19-24H2,(H,39,43)(H,40,44)/t29-,30-,33-,34-,35+,36+/m1/s1.
What are the key properties of (2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide?
(2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide has a molecular weight of 650.85 g/mol, XLogP of 3.68, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]-dihydroxysilyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide is sourced from PubChem (CID 5482934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).