methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C38H59N5O7S — CID 134157615

IUPACmethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](NC)C(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1)C(C)C
InChIInChI=1S/C38H59N5O7S/c1-12-24(6)33(42-35(46)32(39-9)23(4)5)37(47)43(10)30(22(2)3)20-31(50-26(8)44)36-41-29(21-51-36)34(45)40-28(18-25(7)38(48)49-11)19-27-16-14-13-15-17-27/h13-17,21-25,28,30-33,39H,12,18-20H2,1-11H3,(H,40,45)(H,42,46)/t24-,25-,28+,30+,31+,32+,33-/m0/s1
InChIKeyMLRUXKSGXBNYFG-ZRBKHQLFSA-N
MW729.99 g/mol
LogP4.94
Rot. Bonds20

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 134157615) has the molecular formula C38H59N5O7S and a molecular weight of 729.99 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
PubChem CID134157615
Molecular FormulaC38H59N5O7S
Molecular Weight729.99 g/mol
Exact Mass729.41
IUPAC Namemethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](NC)C(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1)C(C)C
InChIInChI=1S/C38H59N5O7S/c1-12-24(6)33(42-35(46)32(39-9)23(4)5)37(47)43(10)30(22(2)3)20-31(50-26(8)44)36-41-29(21-51-36)34(45)40-28(18-25(7)38(48)49-11)19-27-16-14-13-15-17-27/h13-17,21-25,28,30-33,39H,12,18-20H2,1-11H3,(H,40,45)(H,42,46)/t24-,25-,28+,30+,31+,32+,33-/m0/s1
InChIKeyMLRUXKSGXBNYFG-ZRBKHQLFSA-N
XLogP4.94
TPSA156.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.99
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 134157615) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.
What is the SMILES notation for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@H](NC)C(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1)C(C)C.
What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The InChIKey is MLRUXKSGXBNYFG-ZRBKHQLFSA-N. The full InChI is InChI=1S/C38H59N5O7S/c1-12-24(6)33(42-35(46)32(39-9)23(4)5)37(47)43(10)30(22(2)3)20-31(50-26(8)44)36-41-29(21-51-36)34(45)40-28(18-25(7)38(48)49-11)19-27-16-14-13-15-17-27/h13-17,21-25,28,30-33,39H,12,18-20H2,1-11H3,(H,40,45)(H,42,46)/t24-,25-,28+,30+,31+,32+,33-/m0/s1.
What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 729.99 g/mol, XLogP of 4.94, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 134157615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).