tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C41H49N7O10 — CID 126571893

IUPACtert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(N)=O
InChIInChI=1S/C41H49N7O10/c1-41(2,3)58-37(53)20-32(48-40(56)57-24-30-28-15-9-7-13-26(28)27-14-8-10-16-29(27)30)39(55)46-22-35(51)44-23-36(52)47-31(19-25-11-5-4-6-12-25)38(54)45-21-34(50)43-18-17-33(42)49/h4-16,30-32H,17-24H2,1-3H3,(H2,42,49)(H,43,50)(H,44,51)(H,45,54)(H,46,55)(H,47,52)(H,48,56)/t31-,32-/m0/s1
InChIKeyVDGWXPXUABJCPY-ACHIHNKUSA-N
MW799.88 g/mol
LogP0.69
Rot. Bonds19

About tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 126571893) has the molecular formula C41H49N7O10 and a molecular weight of 799.88 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
PubChem CID126571893
Molecular FormulaC41H49N7O10
Molecular Weight799.88 g/mol
Exact Mass799.35
IUPAC Nametert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(N)=O
InChIInChI=1S/C41H49N7O10/c1-41(2,3)58-37(53)20-32(48-40(56)57-24-30-28-15-9-7-13-26(28)27-14-8-10-16-29(27)30)39(55)46-22-35(51)44-23-36(52)47-31(19-25-11-5-4-6-12-25)38(54)45-21-34(50)43-18-17-33(42)49/h4-16,30-32H,17-24H2,1-3H3,(H2,42,49)(H,43,50)(H,44,51)(H,45,54)(H,46,55)(H,47,52)(H,48,56)/t31-,32-/m0/s1
InChIKeyVDGWXPXUABJCPY-ACHIHNKUSA-N
XLogP0.69
TPSA253.22 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.88
LogP ≤ 50.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl 4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126589549
tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate
CID 131733680
3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
CID 175534304
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845929
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845928
tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate
CID 102460551
ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 167423902
9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 71050746
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 156808012

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 126571893) is tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(N)=O.
What is the InChIKey of tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The InChIKey is VDGWXPXUABJCPY-ACHIHNKUSA-N. The full InChI is InChI=1S/C41H49N7O10/c1-41(2,3)58-37(53)20-32(48-40(56)57-24-30-28-15-9-7-13-26(28)27-14-8-10-16-29(27)30)39(55)46-22-35(51)44-23-36(52)47-31(19-25-11-5-4-6-12-25)38(54)45-21-34(50)43-18-17-33(42)49/h4-16,30-32H,17-24H2,1-3H3,(H2,42,49)(H,43,50)(H,44,51)(H,45,54)(H,46,55)(H,47,52)(H,48,56)/t31-,32-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 799.88 g/mol, XLogP of 0.69, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 126571893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).