(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide

C30H41N3O4 — CID 5479518

IUPAC(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C30H41N3O4/c1-30(2,3)32-29(37)25-14-9-15-33(25)19-23(34)17-22(16-20-10-5-4-6-11-20)28(36)31-27-24-13-8-7-12-21(24)18-26(27)35/h4-8,10-13,22-23,25-27,34-35H,9,14-19H2,1-3H3,(H,31,36)(H,32,37)/t22-,23+,25+,26-,27+/m1/s1
InChIKeyKDRBETXPMDUKMX-XXEBQWMLSA-N
MW507.68 g/mol
LogP2.75
Rot. Bonds9

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide (PubChem CID 5479518) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide
PubChem CID5479518
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C30H41N3O4/c1-30(2,3)32-29(37)25-14-9-15-33(25)19-23(34)17-22(16-20-10-5-4-6-11-20)28(36)31-27-24-13-8-7-12-21(24)18-26(27)35/h4-8,10-13,22-23,25-27,34-35H,9,14-19H2,1-3H3,(H,31,36)(H,32,37)/t22-,23+,25+,26-,27+/m1/s1
InChIKeyKDRBETXPMDUKMX-XXEBQWMLSA-N
XLogP2.75
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide (CID 5479518) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide?
The InChIKey is KDRBETXPMDUKMX-XXEBQWMLSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-30(2,3)32-29(37)25-14-9-15-33(25)19-23(34)17-22(16-20-10-5-4-6-11-20)28(36)31-27-24-13-8-7-12-21(24)18-26(27)35/h4-8,10-13,22-23,25-27,34-35H,9,14-19H2,1-3H3,(H,31,36)(H,32,37)/t22-,23+,25+,26-,27+/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide?
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide has a molecular weight of 507.68 g/mol, XLogP of 2.75, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide is sourced from PubChem (CID 5479518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).