ethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate

C28H45N3O6 — CID 14557520

IUPACethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate
SMILESCCOC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIInChI=1S/C28H45N3O6/c1-8-37-24(34)16-22(32)21(15-20-12-10-9-11-13-20)29-27(35)26(19(6)7)31-28(36)25(18(4)5)30-23(33)14-17(2)3/h9-13,17-19,21-22,25-26,32H,8,14-16H2,1-7H3,(H,29,35)(H,30,33)(H,31,36)/t21-,22-,25-,26-/m0/s1
InChIKeyRQPGXUGRGDMTGS-JPMIEVGJSA-N
MW519.68 g/mol
LogP2.36
Rot. Bonds15

About ethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate

ethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate (PubChem CID 14557520) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is ethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate
PubChem CID14557520
Molecular FormulaC28H45N3O6
Molecular Weight519.68 g/mol
Exact Mass519.33
IUPAC Nameethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate
SMILESCCOC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIInChI=1S/C28H45N3O6/c1-8-37-24(34)16-22(32)21(15-20-12-10-9-11-13-20)29-27(35)26(19(6)7)31-28(36)25(18(4)5)30-23(33)14-17(2)3/h9-13,17-19,21-22,25-26,32H,8,14-16H2,1-7H3,(H,29,35)(H,30,33)(H,31,36)/t21-,22-,25-,26-/m0/s1
InChIKeyRQPGXUGRGDMTGS-JPMIEVGJSA-N
XLogP2.36
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate?
The IUPAC name of ethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate (CID 14557520) is ethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate.
What is the SMILES notation for ethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate?
The canonical SMILES for ethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate is CCOC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C.
What is the InChIKey of ethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate?
The InChIKey is RQPGXUGRGDMTGS-JPMIEVGJSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-8-37-24(34)16-22(32)21(15-20-12-10-9-11-13-20)29-27(35)26(19(6)7)31-28(36)25(18(4)5)30-23(33)14-17(2)3/h9-13,17-19,21-22,25-26,32H,8,14-16H2,1-7H3,(H,29,35)(H,30,33)(H,31,36)/t21-,22-,25-,26-/m0/s1.
What are the key properties of ethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate?
ethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate has a molecular weight of 519.68 g/mol, XLogP of 2.36, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoate is sourced from PubChem (CID 14557520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).