(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide

C34H40N4O6S — CID 503790

IUPAC(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1cccnc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIInChI=1S/C34H40N4O6S/c1-21-10-9-15-35-25(21)18-36-32(42)30-34(2,3)45-20-38(30)33(43)26(39)17-23(16-22-11-5-4-6-12-22)31(41)37-29-24-13-7-8-14-28(24)44-19-27(29)40/h4-15,23,26-27,29-30,39-40H,16-20H2,1-3H3,(H,36,42)(H,37,41)/t23-,26+,27-,29+,30-/m1/s1
InChIKeyPHDPGJPLZABKFA-ZSTMXQQGSA-N
MW632.78 g/mol
LogP2.91
Rot. Bonds10

About (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 503790) has the molecular formula C34H40N4O6S and a molecular weight of 632.78 g/mol. Its IUPAC name is (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID503790
Molecular FormulaC34H40N4O6S
Molecular Weight632.78 g/mol
Exact Mass632.27
IUPAC Name(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1cccnc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIInChI=1S/C34H40N4O6S/c1-21-10-9-15-35-25(21)18-36-32(42)30-34(2,3)45-20-38(30)33(43)26(39)17-23(16-22-11-5-4-6-12-22)31(41)37-29-24-13-7-8-14-28(24)44-19-27(29)40/h4-15,23,26-27,29-30,39-40H,16-20H2,1-3H3,(H,36,42)(H,37,41)/t23-,26+,27-,29+,30-/m1/s1
InChIKeyPHDPGJPLZABKFA-ZSTMXQQGSA-N
XLogP2.91
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.78
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 503790) is (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1cccnc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C.
What is the InChIKey of (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is PHDPGJPLZABKFA-ZSTMXQQGSA-N. The full InChI is InChI=1S/C34H40N4O6S/c1-21-10-9-15-35-25(21)18-36-32(42)30-34(2,3)45-20-38(30)33(43)26(39)17-23(16-22-11-5-4-6-12-22)31(41)37-29-24-13-7-8-14-28(24)44-19-27(29)40/h4-15,23,26-27,29-30,39-40H,16-20H2,1-3H3,(H,36,42)(H,37,41)/t23-,26+,27-,29+,30-/m1/s1.
What are the key properties of (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 632.78 g/mol, XLogP of 2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 503790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).