benzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate

C36H42N2O7 — CID 58625771

IUPACbenzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate
SMILESCCC(OC1CCCCO1)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H42N2O7/c1-3-32(45-34-19-11-12-20-42-34)31(21-33(39)43-22-25-13-5-4-6-14-25)38-35(40)24(2)37-36(41)44-23-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h4-10,13-18,24,30-32,34H,3,11-12,19-23H2,1-2H3,(H,37,41)(H,38,40)/t24-,31-,32?,34?/m0/s1
InChIKeyGMFYDIPBJBPWRP-ZVQLTBECSA-N
MW614.74 g/mol
LogP5.85
Rot. Bonds13

About benzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate

benzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate (PubChem CID 58625771) has the molecular formula C36H42N2O7 and a molecular weight of 614.74 g/mol. Its IUPAC name is benzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate
PubChem CID58625771
Molecular FormulaC36H42N2O7
Molecular Weight614.74 g/mol
Exact Mass614.30
IUPAC Namebenzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate
SMILESCCC(OC1CCCCO1)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H42N2O7/c1-3-32(45-34-19-11-12-20-42-34)31(21-33(39)43-22-25-13-5-4-6-14-25)38-35(40)24(2)37-36(41)44-23-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h4-10,13-18,24,30-32,34H,3,11-12,19-23H2,1-2H3,(H,37,41)(H,38,40)/t24-,31-,32?,34?/m0/s1
InChIKeyGMFYDIPBJBPWRP-ZVQLTBECSA-N
XLogP5.85
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[2-(oxan-2-yloxy)-4-phenylbutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 102453328
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate
CID 175596135
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 165482203
oxan-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-3-(oxan-2-yloxy)butoxy]propanoate
CID 156903462
(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 18633321
9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 102250423
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
benzyl N-[3-hydroxy-1-(oxan-2-yloxyamino)-1-oxobutan-2-yl]carbamate
CID 138107737
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate?
The IUPAC name of benzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate (CID 58625771) is benzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate.
What is the SMILES notation for benzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate?
The canonical SMILES for benzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate is CCC(OC1CCCCO1)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of benzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate?
The InChIKey is GMFYDIPBJBPWRP-ZVQLTBECSA-N. The full InChI is InChI=1S/C36H42N2O7/c1-3-32(45-34-19-11-12-20-42-34)31(21-33(39)43-22-25-13-5-4-6-14-25)38-35(40)24(2)37-36(41)44-23-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h4-10,13-18,24,30-32,34H,3,11-12,19-23H2,1-2H3,(H,37,41)(H,38,40)/t24-,31-,32?,34?/m0/s1.
What are the key properties of benzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate?
benzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate has a molecular weight of 614.74 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-(oxan-2-yloxy)hexanoate is sourced from PubChem (CID 58625771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).