tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate

C47H90N7O21P3 — CID 118234276

IUPACtert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
SMILESCC(CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(N)CCCCNC(=O)OC(C)(C)C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C2CCCCC2)C[C@H]1O
InChIInChI=1S/C47H90N7O21P3/c1-31(73-77(64,65)75-78(66,67)74-76(62,63)68-30-38-36(55)28-37(69-38)32-20-12-11-13-21-32)29-52-40(57)34(23-15-18-26-50-43(60)71-46(5,6)7)54-41(58)35(24-16-19-27-51-44(61)72-47(8,9)10)53-39(56)33(48)22-14-17-25-49-42(59)70-45(2,3)4/h31-38,55H,11-30,48H2,1-10H3,(H,49,59)(H,50,60)(H,51,61)(H,52,57)(H,53,56)(H,54,58)(H,62,63)(H,64,65)(H,66,67)/t31?,33?,34?,35?,36-,37-,38-/m1/s1
InChIKeyKMUQCWVUFOTRPA-POGKGJJZSA-N
MW1182.19 g/mol
LogP5.34
Rot. Bonds32

About tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 118234276) has the molecular formula C47H90N7O21P3 and a molecular weight of 1182.19 g/mol. Its IUPAC name is tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
PubChem CID118234276
Molecular FormulaC47H90N7O21P3
Molecular Weight1182.19 g/mol
Exact Mass1181.54
IUPAC Nametert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
SMILESCC(CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(N)CCCCNC(=O)OC(C)(C)C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C2CCCCC2)C[C@H]1O
InChIInChI=1S/C47H90N7O21P3/c1-31(73-77(64,65)75-78(66,67)74-76(62,63)68-30-38-36(55)28-37(69-38)32-20-12-11-13-21-32)29-52-40(57)34(23-15-18-26-50-43(60)71-46(5,6)7)54-41(58)35(24-16-19-27-51-44(61)72-47(8,9)10)53-39(56)33(48)22-14-17-25-49-42(59)70-45(2,3)4/h31-38,55H,11-30,48H2,1-10H3,(H,49,59)(H,50,60)(H,51,61)(H,52,57)(H,53,56)(H,54,58)(H,62,63)(H,64,65)(H,66,67)/t31?,33?,34?,35?,36-,37-,38-/m1/s1
InChIKeyKMUQCWVUFOTRPA-POGKGJJZSA-N
XLogP5.34
TPSA406.59 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001182.19
LogP ≤ 55.34
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid
CID 159311425
ditert-butyl 4-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-7-[6-[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-5-oxodecanedioate
CID 148735323
methyl (2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-cyclohexylpropanoate
CID 10811693
benzyl 2-[[5-[[amino-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyamino]methylidene]amino]-2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoyl]amino]-3-methylpentanoate
CID 140532356
tert-butyl N-[5-amino-6-[[1-[[1-[6-(dodecanoylamino)hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 166082007
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate
CID 131716853
tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate
CID 86619443
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;N-cyclohexylcyclohexanamine
CID 12017189
methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170538910

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate (CID 118234276) is tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate is CC(CNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(N)CCCCNC(=O)OC(C)(C)C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C2CCCCC2)C[C@H]1O.
What is the InChIKey of tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate?
The InChIKey is KMUQCWVUFOTRPA-POGKGJJZSA-N. The full InChI is InChI=1S/C47H90N7O21P3/c1-31(73-77(64,65)75-78(66,67)74-76(62,63)68-30-38-36(55)28-37(69-38)32-20-12-11-13-21-32)29-52-40(57)34(23-15-18-26-50-43(60)71-46(5,6)7)54-41(58)35(24-16-19-27-51-44(61)72-47(8,9)10)53-39(56)33(48)22-14-17-25-49-42(59)70-45(2,3)4/h31-38,55H,11-30,48H2,1-10H3,(H,49,59)(H,50,60)(H,51,61)(H,52,57)(H,53,56)(H,54,58)(H,62,63)(H,64,65)(H,66,67)/t31?,33?,34?,35?,36-,37-,38-/m1/s1.
What are the key properties of tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate?
tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 1182.19 g/mol, XLogP of 5.34, 32 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 118234276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).