(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide

C33H49N5O6 — CID 6918730

IUPAC(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide
SMILESCC[C@H](C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIInChI=1S/C33H49N5O6/c1-7-21(4)29(40)33(44)36-23(6)31(42)37-26(18-24-11-9-8-10-12-24)27(39)17-22(5)30(41)38-28(20(2)3)32(43)35-19-25-13-15-34-16-14-25/h8-16,20-23,26-29,39-40H,7,17-19H2,1-6H3,(H,35,43)(H,36,44)(H,37,42)(H,38,41)/t21-,22+,23-,26-,27-,28-,29-/m0/s1
InChIKeyFWFRTAYTQFNKDM-GNCUPBPHSA-N
MW611.78 g/mol
LogP1.86
Rot. Bonds17

About (2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide

(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide (PubChem CID 6918730) has the molecular formula C33H49N5O6 and a molecular weight of 611.78 g/mol. Its IUPAC name is (2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide
PubChem CID6918730
Molecular FormulaC33H49N5O6
Molecular Weight611.78 g/mol
Exact Mass611.37
IUPAC Name(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide
SMILESCC[C@H](C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIInChI=1S/C33H49N5O6/c1-7-21(4)29(40)33(44)36-23(6)31(42)37-26(18-24-11-9-8-10-12-24)27(39)17-22(5)30(41)38-28(20(2)3)32(43)35-19-25-13-15-34-16-14-25/h8-16,20-23,26-29,39-40H,7,17-19H2,1-6H3,(H,35,43)(H,36,44)(H,37,42)(H,38,41)/t21-,22+,23-,26-,27-,28-,29-/m0/s1
InChIKeyFWFRTAYTQFNKDM-GNCUPBPHSA-N
XLogP1.86
TPSA169.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 51.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide?
The IUPAC name of (2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide (CID 6918730) is (2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide.
What is the SMILES notation for (2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide?
The canonical SMILES for (2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide is CC[C@H](C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C.
What is the InChIKey of (2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide?
The InChIKey is FWFRTAYTQFNKDM-GNCUPBPHSA-N. The full InChI is InChI=1S/C33H49N5O6/c1-7-21(4)29(40)33(44)36-23(6)31(42)37-26(18-24-11-9-8-10-12-24)27(39)17-22(5)30(41)38-28(20(2)3)32(43)35-19-25-13-15-34-16-14-25/h8-16,20-23,26-29,39-40H,7,17-19H2,1-6H3,(H,35,43)(H,36,44)(H,37,42)(H,38,41)/t21-,22+,23-,26-,27-,28-,29-/m0/s1.
What are the key properties of (2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide?
(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide has a molecular weight of 611.78 g/mol, XLogP of 1.86, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide is sourced from PubChem (CID 6918730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).