(3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid

C30H36N6O7 — CID 10393653

IUPAC(3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCc1ccncc1)[C@@H](C)O
InChIInChI=1S/C30H36N6O7/c1-17(2)12-23(34-27(40)22-13-20-6-4-5-7-21(20)16-32-22)28(41)35-24(14-25(38)39)29(42)36-26(18(3)37)30(43)33-15-19-8-10-31-11-9-19/h4-11,13,16-18,23-24,26,37H,12,14-15H2,1-3H3,(H,33,43)(H,34,40)(H,35,41)(H,36,42)(H,38,39)/t18-,23+,24+,26+/m1/s1
InChIKeyIACWNCJGDMZPIN-IUGKGNRASA-N
MW592.65 g/mol
LogP0.92
Rot. Bonds14

About (3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 10393653) has the molecular formula C30H36N6O7 and a molecular weight of 592.65 g/mol. Its IUPAC name is (3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID10393653
Molecular FormulaC30H36N6O7
Molecular Weight592.65 g/mol
Exact Mass592.26
IUPAC Name(3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCc1ccncc1)[C@@H](C)O
InChIInChI=1S/C30H36N6O7/c1-17(2)12-23(34-27(40)22-13-20-6-4-5-7-21(20)16-32-22)28(41)35-24(14-25(38)39)29(42)36-26(18(3)37)30(43)33-15-19-8-10-31-11-9-19/h4-11,13,16-18,23-24,26,37H,12,14-15H2,1-3H3,(H,33,43)(H,34,40)(H,35,41)(H,36,42)(H,38,39)/t18-,23+,24+,26+/m1/s1
InChIKeyIACWNCJGDMZPIN-IUGKGNRASA-N
XLogP0.92
TPSA199.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 50.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 10393653) is (3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCc1ccncc1)[C@@H](C)O.
What is the InChIKey of (3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is IACWNCJGDMZPIN-IUGKGNRASA-N. The full InChI is InChI=1S/C30H36N6O7/c1-17(2)12-23(34-27(40)22-13-20-6-4-5-7-21(20)16-32-22)28(41)35-24(14-25(38)39)29(42)36-26(18(3)37)30(43)33-15-19-8-10-31-11-9-19/h4-11,13,16-18,23-24,26,37H,12,14-15H2,1-3H3,(H,33,43)(H,34,40)(H,35,41)(H,36,42)(H,38,39)/t18-,23+,24+,26+/m1/s1.
What are the key properties of (3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 592.65 g/mol, XLogP of 0.92, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S,3R)-3-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-3-[[(2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10393653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).