tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate

C42H67N4O10P — CID 134879929

IUPACtert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](Cc1ccc(P(=O)(OC(C)(C)C)c2ccc(C[C@H](CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C42H67N4O10P/c1-38(2,3)52-34(47)43-26-30(45-36(49)54-40(7,8)9)24-28-16-20-32(21-17-28)57(51,56-42(13,14)15)33-22-18-29(19-23-33)25-31(46-37(50)55-41(10,11)12)27-44-35(48)53-39(4,5)6/h16-23,30-31H,24-27H2,1-15H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)/t30-,31+,57?
InChIKeyUXXYBIWAYCJQPF-HHBSLGCHSA-N
MW818.99 g/mol
LogP7.65
Rot. Bonds13

About tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate (PubChem CID 134879929) has the molecular formula C42H67N4O10P and a molecular weight of 818.99 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate
PubChem CID134879929
Molecular FormulaC42H67N4O10P
Molecular Weight818.99 g/mol
Exact Mass818.46
IUPAC Nametert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](Cc1ccc(P(=O)(OC(C)(C)C)c2ccc(C[C@H](CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C42H67N4O10P/c1-38(2,3)52-34(47)43-26-30(45-36(49)54-40(7,8)9)24-28-16-20-32(21-17-28)57(51,56-42(13,14)15)33-22-18-29(19-23-33)25-31(46-37(50)55-41(10,11)12)27-44-35(48)53-39(4,5)6/h16-23,30-31H,24-27H2,1-15H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)/t30-,31+,57?
InChIKeyUXXYBIWAYCJQPF-HHBSLGCHSA-N
XLogP7.65
TPSA179.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.99
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid
CID 68713650
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylamino]propanoic acid
CID 101484117
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
CID 88622275
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655
tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
CID 122600516
5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123323847
methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
CID 68824737
methyl 2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 126652513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate (CID 134879929) is tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC[C@H](Cc1ccc(P(=O)(OC(C)(C)C)c2ccc(C[C@H](CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate?
The InChIKey is UXXYBIWAYCJQPF-HHBSLGCHSA-N. The full InChI is InChI=1S/C42H67N4O10P/c1-38(2,3)52-34(47)43-26-30(45-36(49)54-40(7,8)9)24-28-16-20-32(21-17-28)57(51,56-42(13,14)15)33-22-18-29(19-23-33)25-31(46-37(50)55-41(10,11)12)27-44-35(48)53-39(4,5)6/h16-23,30-31H,24-27H2,1-15H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)/t30-,31+,57?.
What are the key properties of tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate has a molecular weight of 818.99 g/mol, XLogP of 7.65, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate is sourced from PubChem (CID 134879929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).