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

C32H47N5O6S — CID 25194758

IUPAC(4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-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](CCC(=O)O)Cc2ccccc2)cs1)C(C)C
InChIInChI=1S/C32H47N5O6S/c1-8-20(4)28(36-29(41)21(5)37(6)7)31(43)34-24(19(2)3)17-26(38)32-35-25(18-44-32)30(42)33-23(14-15-27(39)40)16-22-12-10-9-11-13-22/h9-13,18-21,23-24,28H,8,14-17H2,1-7H3,(H,33,42)(H,34,43)(H,36,41)(H,39,40)/t20-,21+,23+,24+,28-/m0/s1
InChIKeyDHXMSRSABSXRAB-YQCAGDPDSA-N
MW629.82 g/mol
LogP3.54
Rot. Bonds18

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

(4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (PubChem CID 25194758) has the molecular formula C32H47N5O6S and a molecular weight of 629.82 g/mol. Its IUPAC name is (4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
PubChem CID25194758
Molecular FormulaC32H47N5O6S
Molecular Weight629.82 g/mol
Exact Mass629.32
IUPAC Name(4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-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](CCC(=O)O)Cc2ccccc2)cs1)C(C)C
InChIInChI=1S/C32H47N5O6S/c1-8-20(4)28(36-29(41)21(5)37(6)7)31(43)34-24(19(2)3)17-26(38)32-35-25(18-44-32)30(42)33-23(14-15-27(39)40)16-22-12-10-9-11-13-22/h9-13,18-21,23-24,28H,8,14-17H2,1-7H3,(H,33,42)(H,34,43)(H,36,41)(H,39,40)/t20-,21+,23+,24+,28-/m0/s1
InChIKeyDHXMSRSABSXRAB-YQCAGDPDSA-N
XLogP3.54
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.82
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
The IUPAC name of (4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (CID 25194758) is (4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for (4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for (4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-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](CCC(=O)O)Cc2ccccc2)cs1)C(C)C.
What is the InChIKey of (4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
The InChIKey is DHXMSRSABSXRAB-YQCAGDPDSA-N. The full InChI is InChI=1S/C32H47N5O6S/c1-8-20(4)28(36-29(41)21(5)37(6)7)31(43)34-24(19(2)3)17-26(38)32-35-25(18-44-32)30(42)33-23(14-15-27(39)40)16-22-12-10-9-11-13-22/h9-13,18-21,23-24,28H,8,14-17H2,1-7H3,(H,33,42)(H,34,43)(H,36,41)(H,39,40)/t20-,21+,23+,24+,28-/m0/s1.
What are the key properties of (4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid?
(4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid has a molecular weight of 629.82 g/mol, XLogP of 3.54, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-(dimethylamino)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 25194758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).