[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate

C33H55N9O10 — CID 134212975

IUPAC[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate
SMILESCCC(C)(OC(=O)CNC(=O)COCc1cn[nH]n1)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CN1CCOCC1
InChIInChI=1S/C33H55N9O10/c1-7-33(6,52-30(47)17-35-29(46)20-51-19-23-14-37-41-40-23)31(48)24(12-21(2)3)38-27(44)16-36-32(49)25(13-22(4)5)39-26(43)15-34-28(45)18-42-8-10-50-11-9-42/h14,21-22,24-25H,7-13,15-20H2,1-6H3,(H,34,45)(H,35,46)(H,36,49)(H,38,44)(H,39,43)(H,37,40,41)/t24-,25-,33?/m0/s1
InChIKeyFVCJBWBFBYYAON-WWMUAOADSA-N
MW737.86 g/mol
LogP-1.66
Rot. Bonds23

About [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate

[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate (PubChem CID 134212975) has the molecular formula C33H55N9O10 and a molecular weight of 737.86 g/mol. Its IUPAC name is [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate.

Molecular Properties

Compound Name[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate
PubChem CID134212975
Molecular FormulaC33H55N9O10
Molecular Weight737.86 g/mol
Exact Mass737.41
IUPAC Name[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate
SMILESCCC(C)(OC(=O)CNC(=O)COCc1cn[nH]n1)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CN1CCOCC1
InChIInChI=1S/C33H55N9O10/c1-7-33(6,52-30(47)17-35-29(46)20-51-19-23-14-37-41-40-23)31(48)24(12-21(2)3)38-27(44)16-36-32(49)25(13-22(4)5)39-26(43)15-34-28(45)18-42-8-10-50-11-9-42/h14,21-22,24-25H,7-13,15-20H2,1-6H3,(H,34,45)(H,35,46)(H,36,49)(H,38,44)(H,39,43)(H,37,40,41)/t24-,25-,33?/m0/s1
InChIKeyFVCJBWBFBYYAON-WWMUAOADSA-N
XLogP-1.66
TPSA252.14 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.86
LogP ≤ 5-1.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate 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 [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate?
The IUPAC name of [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate (CID 134212975) is [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate.
What is the SMILES notation for [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate?
The canonical SMILES for [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate is CCC(C)(OC(=O)CNC(=O)COCc1cn[nH]n1)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CN1CCOCC1.
What is the InChIKey of [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate?
The InChIKey is FVCJBWBFBYYAON-WWMUAOADSA-N. The full InChI is InChI=1S/C33H55N9O10/c1-7-33(6,52-30(47)17-35-29(46)20-51-19-23-14-37-41-40-23)31(48)24(12-21(2)3)38-27(44)16-36-32(49)25(13-22(4)5)39-26(43)15-34-28(45)18-42-8-10-50-11-9-42/h14,21-22,24-25H,7-13,15-20H2,1-6H3,(H,34,45)(H,35,46)(H,36,49)(H,38,44)(H,39,43)(H,37,40,41)/t24-,25-,33?/m0/s1.
What are the key properties of [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate?
[(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate has a molecular weight of 737.86 g/mol, XLogP of -1.66, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,7-dimethyl-5-[[2-[[(2S)-4-methyl-2-[[2-[(2-morpholin-4-ylacetyl)amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxooctan-3-yl] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate is sourced from PubChem (CID 134212975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).