(3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide

C34H57N5O6 — CID 118725174

IUPAC(3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide
SMILESCC(C)CCNC(=O)[C@H](C)NC(=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/C34H57N5O6/c1-20(2)15-16-35-32(43)24(9)36-29(42)19-27(40)26(18-25-13-11-10-12-14-25)37-33(44)31(23(7)8)39-34(45)30(22(5)6)38-28(41)17-21(3)4/h10-14,20-24,26-27,30-31,40H,15-19H2,1-9H3,(H,35,43)(H,36,42)(H,37,44)(H,38,41)(H,39,45)/t24-,26-,27-,30-,31-/m0/s1
InChIKeyDSUDGIUWJOYCMK-PWPQHRGPSA-N
MW631.86 g/mol
LogP2.46
Rot. Bonds19

About (3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide

(3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide (PubChem CID 118725174) has the molecular formula C34H57N5O6 and a molecular weight of 631.86 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide
PubChem CID118725174
Molecular FormulaC34H57N5O6
Molecular Weight631.86 g/mol
Exact Mass631.43
IUPAC Name(3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide
SMILESCC(C)CCNC(=O)[C@H](C)NC(=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/C34H57N5O6/c1-20(2)15-16-35-32(43)24(9)36-29(42)19-27(40)26(18-25-13-11-10-12-14-25)37-33(44)31(23(7)8)39-34(45)30(22(5)6)38-28(41)17-21(3)4/h10-14,20-24,26-27,30-31,40H,15-19H2,1-9H3,(H,35,43)(H,36,42)(H,37,44)(H,38,41)(H,39,45)/t24-,26-,27-,30-,31-/m0/s1
InChIKeyDSUDGIUWJOYCMK-PWPQHRGPSA-N
XLogP2.46
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.86
LogP ≤ 52.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide?
The IUPAC name of (3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide (CID 118725174) is (3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide.
What is the SMILES notation for (3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide?
The canonical SMILES for (3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide is CC(C)CCNC(=O)[C@H](C)NC(=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 (3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide?
The InChIKey is DSUDGIUWJOYCMK-PWPQHRGPSA-N. The full InChI is InChI=1S/C34H57N5O6/c1-20(2)15-16-35-32(43)24(9)36-29(42)19-27(40)26(18-25-13-11-10-12-14-25)37-33(44)31(23(7)8)39-34(45)30(22(5)6)38-28(41)17-21(3)4/h10-14,20-24,26-27,30-31,40H,15-19H2,1-9H3,(H,35,43)(H,36,42)(H,37,44)(H,38,41)(H,39,45)/t24-,26-,27-,30-,31-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide?
(3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide has a molecular weight of 631.86 g/mol, XLogP of 2.46, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanamide is sourced from PubChem (CID 118725174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).