(2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C33H49N5O6S — CID 25194757

IUPAC(2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C)N(C)C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C33H49N5O6S/c1-9-20(4)28(37-29(40)22(6)38(7)8)31(42)35-25(19(2)3)17-27(39)32-36-26(18-45-32)30(41)34-24(15-21(5)33(43)44)16-23-13-11-10-12-14-23/h10-14,18-22,24-25,28H,9,15-17H2,1-8H3,(H,34,41)(H,35,42)(H,37,40)(H,43,44)/t20-,21-,22+,24+,25+,28-/m0/s1
InChIKeyVZFFDLWTNZFWNH-RCYYAQNOSA-N
MW643.85 g/mol
LogP3.79
Rot. Bonds18

About (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 25194757) has the molecular formula C33H49N5O6S and a molecular weight of 643.85 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
PubChem CID25194757
Molecular FormulaC33H49N5O6S
Molecular Weight643.85 g/mol
Exact Mass643.34
IUPAC Name(2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C)N(C)C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C33H49N5O6S/c1-9-20(4)28(37-29(40)22(6)38(7)8)31(42)35-25(19(2)3)17-27(39)32-36-26(18-45-32)30(41)34-24(15-21(5)33(43)44)16-23-13-11-10-12-14-23/h10-14,18-22,24-25,28H,9,15-17H2,1-8H3,(H,34,41)(H,35,42)(H,37,40)(H,43,44)/t20-,21-,22+,24+,25+,28-/m0/s1
InChIKeyVZFFDLWTNZFWNH-RCYYAQNOSA-N
XLogP3.79
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.85
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The IUPAC name of (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 25194757) is (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](C)N(C)C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The InChIKey is VZFFDLWTNZFWNH-RCYYAQNOSA-N. The full InChI is InChI=1S/C33H49N5O6S/c1-9-20(4)28(37-29(40)22(6)38(7)8)31(42)35-25(19(2)3)17-27(39)32-36-26(18-45-32)30(41)34-24(15-21(5)33(43)44)16-23-13-11-10-12-14-23/h10-14,18-22,24-25,28H,9,15-17H2,1-8H3,(H,34,41)(H,35,42)(H,37,40)(H,43,44)/t20-,21-,22+,24+,25+,28-/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
(2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 643.85 g/mol, XLogP of 3.79, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 25194757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).