tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate

C35H51F2N3O6 — CID 58076007

IUPACtert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCNCCCCCC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F
InChIInChI=1S/C35H51F2N3O6/c1-34(2,3)45-32(43)39-27(23-25-22-26(36)16-17-28(25)37)18-20-38-19-12-8-11-15-30(41)31(42)29(21-24-13-9-7-10-14-24)40-33(44)46-35(4,5)6/h7,9-10,13-14,16-17,22,27,29,31,38,42H,8,11-12,15,18-21,23H2,1-6H3,(H,39,43)(H,40,44)/t27?,29-,31+/m1/s1
InChIKeyHAMQYGAYIMFHIE-OBHMJHMCSA-N
MW647.80 g/mol
LogP6.01
Rot. Bonds17

About tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate

tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate (PubChem CID 58076007) has the molecular formula C35H51F2N3O6 and a molecular weight of 647.80 g/mol. Its IUPAC name is tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate
PubChem CID58076007
Molecular FormulaC35H51F2N3O6
Molecular Weight647.80 g/mol
Exact Mass647.37
IUPAC Nametert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCNCCCCCC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F
InChIInChI=1S/C35H51F2N3O6/c1-34(2,3)45-32(43)39-27(23-25-22-26(36)16-17-28(25)37)18-20-38-19-12-8-11-15-30(41)31(42)29(21-24-13-9-7-10-14-24)40-33(44)46-35(4,5)6/h7,9-10,13-14,16-17,22,27,29,31,38,42H,8,11-12,15,18-21,23H2,1-6H3,(H,39,43)(H,40,44)/t27?,29-,31+/m1/s1
InChIKeyHAMQYGAYIMFHIE-OBHMJHMCSA-N
XLogP6.01
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Di-Tert-Butyl {iminobis[(2s,3s)-3-Hydroxy-1-Phenylbutane-4,2-Diyl]}biscarbamate
CID 447617
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S,2S)-1-[(2-hydroxyethyl)carbamoyl]-2-methylbutyl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479283
tert-butyl N-[(2S,3S,5R)-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-5-methyl-1-phenylpentan-2-yl]carbamate
CID 453872
propan-2-yl N-[(2S,3R)-3-hydroxy-4-{[(2R,3S)-2-hydroxy-4-phenyl-3-{[(propan-2-yloxy)carbonyl]amino}butyl]amino}-1-phenylbutan-2-yl]carbamate
CID 455715
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-3-((4-(3-(4-morpholinyl)-3-oxopropyl)phenyl)methyl)-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463289
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S)-1-[(2-hydroxyethyl)carbamoyl]-3-methylbutyl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479282
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-[(3-methylbutyl)carbamoyl]-1-phenylpentan-2-yl]carbamate
CID 5480981
tert-butyl N-[(1S,2S,4S)-1-benzyl-4-(tert-butoxycarbonylamino)-2-hydroxy-5-phenyl-pentyl]carbamate
CID 454384
Phebestin
CID 3075601
2,2-dimethylpropyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(2,2-dimethylpropoxy)carbonyl]amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455716
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-(3,3-dimethylbutanamido)-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455719
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl](methyl)amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate (CID 58076007) is tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCNCCCCCC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate?
The InChIKey is HAMQYGAYIMFHIE-OBHMJHMCSA-N. The full InChI is InChI=1S/C35H51F2N3O6/c1-34(2,3)45-32(43)39-27(23-25-22-26(36)16-17-28(25)37)18-20-38-19-12-8-11-15-30(41)31(42)29(21-24-13-9-7-10-14-24)40-33(44)46-35(4,5)6/h7,9-10,13-14,16-17,22,27,29,31,38,42H,8,11-12,15,18-21,23H2,1-6H3,(H,39,43)(H,40,44)/t27?,29-,31+/m1/s1.
What are the key properties of tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate?
tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate has a molecular weight of 647.80 g/mol, XLogP of 6.01, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7S,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 58076007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).