tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C46H51FN6O9 — CID 139452375

IUPACtert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cc(C(=O)Nc2ccc(NC(=O)OCc3ccccc3)cc2)ccc1F)C1CCOCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C46H51FN6O9/c1-28(52(5)45(59)62-46(2,3)4)40(54)51-38(30-21-23-60-24-22-30)43(57)53-26-32-13-9-10-14-35(32)39(53)42(56)50-37-25-31(15-20-36(37)47)41(55)48-33-16-18-34(19-17-33)49-44(58)61-27-29-11-7-6-8-12-29/h6-20,25,28,30,38-39H,21-24,26-27H2,1-5H3,(H,48,55)(H,49,58)(H,50,56)(H,51,54)/t28-,38?,39-/m0/s1
InChIKeyXLXJRLGPCSBBOX-ZYASGHRHSA-N
MW850.95 g/mol
LogP7.02
Rot. Bonds12

About tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 139452375) has the molecular formula C46H51FN6O9 and a molecular weight of 850.95 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID139452375
Molecular FormulaC46H51FN6O9
Molecular Weight850.95 g/mol
Exact Mass850.37
IUPAC Nametert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cc(C(=O)Nc2ccc(NC(=O)OCc3ccccc3)cc2)ccc1F)C1CCOCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C46H51FN6O9/c1-28(52(5)45(59)62-46(2,3)4)40(54)51-38(30-21-23-60-24-22-30)43(57)53-26-32-13-9-10-14-35(32)39(53)42(56)50-37-25-31(15-20-36(37)47)41(55)48-33-16-18-34(19-17-33)49-44(58)61-27-29-11-7-6-8-12-29/h6-20,25,28,30,38-39H,21-24,26-27H2,1-5H3,(H,48,55)(H,49,58)(H,50,56)(H,51,54)/t28-,38?,39-/m0/s1
InChIKeyXLXJRLGPCSBBOX-ZYASGHRHSA-N
XLogP7.02
TPSA184.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.95
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 139452375) is tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)NC(C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cc(C(=O)Nc2ccc(NC(=O)OCc3ccccc3)cc2)ccc1F)C1CCOCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is XLXJRLGPCSBBOX-ZYASGHRHSA-N. The full InChI is InChI=1S/C46H51FN6O9/c1-28(52(5)45(59)62-46(2,3)4)40(54)51-38(30-21-23-60-24-22-30)43(57)53-26-32-13-9-10-14-35(32)39(53)42(56)50-37-25-31(15-20-36(37)47)41(55)48-33-16-18-34(19-17-33)49-44(58)61-27-29-11-7-6-8-12-29/h6-20,25,28,30,38-39H,21-24,26-27H2,1-5H3,(H,48,55)(H,49,58)(H,50,56)(H,51,54)/t28-,38?,39-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 850.95 g/mol, XLogP of 7.02, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[2-[(1S)-1-[[2-fluoro-5-[[4-(phenylmethoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 139452375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).