tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate

C36H68N4O10 — CID 99676610

IUPACtert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CN1CCOCCOCCN(CC(=O)N[C@@H](C(=O)OC(C)(C)C)[C@@H](C)CC)CCOCCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H68N4O10/c1-11-27(3)31(33(43)49-35(5,6)7)37-29(41)25-39-13-17-45-21-23-47-19-15-40(16-20-48-24-22-46-18-14-39)26-30(42)38-32(28(4)12-2)34(44)50-36(8,9)10/h27-28,31-32H,11-26H2,1-10H3,(H,37,41)(H,38,42)/t27-,28-,31-,32+/m0/s1
InChIKeyGIFHUXADCDHOSA-IQXRZRKZSA-N
MW716.96 g/mol
LogP2.42
Rot. Bonds12

About tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate

tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate (PubChem CID 99676610) has the molecular formula C36H68N4O10 and a molecular weight of 716.96 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate
PubChem CID99676610
Molecular FormulaC36H68N4O10
Molecular Weight716.96 g/mol
Exact Mass716.49
IUPAC Nametert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CN1CCOCCOCCN(CC(=O)N[C@@H](C(=O)OC(C)(C)C)[C@@H](C)CC)CCOCCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H68N4O10/c1-11-27(3)31(33(43)49-35(5,6)7)37-29(41)25-39-13-17-45-21-23-47-19-15-40(16-20-48-24-22-46-18-14-39)26-30(42)38-32(28(4)12-2)34(44)50-36(8,9)10/h27-28,31-32H,11-26H2,1-10H3,(H,37,41)(H,38,42)/t27-,28-,31-,32+/m0/s1
InChIKeyGIFHUXADCDHOSA-IQXRZRKZSA-N
XLogP2.42
TPSA154.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.96
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate with MolForge

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Related Compounds

tert-butyl (2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoate
CID 103940412
tert-butyl (2S,3S)-3-methyl-2-[(2-propan-2-yloxyacetyl)amino]pentanoate
CID 103852212
tert-butyl N-[(2S)-1-morpholin-4-ylpropan-2-yl]carbamate
CID 58441909
tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate
CID 175548223
methyl 2-[[2-(4-hydroxy-4-methylpiperidin-1-yl)acetyl]amino]-3-methylpentanoate
CID 80703334
tert-butyl (2S)-2-morpholin-4-ylbutanoate
CID 164532351
N-(4-hydroxybutan-2-yl)-2-morpholin-4-ylacetamide
CID 110011691
tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
CID 156838383
methyl 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanoate
CID 4221669
potassium (2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoate
CID 131737033
tert-butyl 4-hydroxy-2-methyl-5-morpholin-4-ylpentanoate
CID 121437761
tert-butyl 16-[2-(dodecylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate
CID 164524196

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate?
The IUPAC name of tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate (CID 99676610) is tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate is CC[C@H](C)[C@H](NC(=O)CN1CCOCCOCCN(CC(=O)N[C@@H](C(=O)OC(C)(C)C)[C@@H](C)CC)CCOCCOCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate?
The InChIKey is GIFHUXADCDHOSA-IQXRZRKZSA-N. The full InChI is InChI=1S/C36H68N4O10/c1-11-27(3)31(33(43)49-35(5,6)7)37-29(41)25-39-13-17-45-21-23-47-19-15-40(16-20-48-24-22-46-18-14-39)26-30(42)38-32(28(4)12-2)34(44)50-36(8,9)10/h27-28,31-32H,11-26H2,1-10H3,(H,37,41)(H,38,42)/t27-,28-,31-,32+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate?
tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate has a molecular weight of 716.96 g/mol, XLogP of 2.42, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-methyl-2-[[2-[16-[2-[[(2S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate is sourced from PubChem (CID 99676610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).