tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate

C63H106N6O17 — CID 118655553

IUPACtert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(CCCCNC(=O)CCC(NC(=O)CCCCCNC(=O)OCc1ccccc1)C(=O)NCCCCC(C(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C63H106N6O17/c1-58(2,3)81-50(72)39-68(40-51(73)82-59(4,5)6)46(55(77)85-62(13,14)15)31-24-27-36-64-48(70)35-34-45(67-49(71)33-23-20-26-38-66-57(79)80-43-44-29-21-19-22-30-44)54(76)65-37-28-25-32-47(56(78)86-63(16,17)18)69(41-52(74)83-60(7,8)9)42-53(75)84-61(10,11)12/h19,21-22,29-30,45-47H,20,23-28,31-43H2,1-18H3,(H,64,70)(H,65,76)(H,66,79)(H,67,71)
InChIKeyBUBZRBDWEWDHFX-UHFFFAOYSA-N
MW1219.57 g/mol
LogP7.70
Rot. Bonds35

About tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate

tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate (PubChem CID 118655553) has the molecular formula C63H106N6O17 and a molecular weight of 1219.57 g/mol. Its IUPAC name is tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate
PubChem CID118655553
Molecular FormulaC63H106N6O17
Molecular Weight1219.57 g/mol
Exact Mass1218.76
IUPAC Nametert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(CCCCNC(=O)CCC(NC(=O)CCCCCNC(=O)OCc1ccccc1)C(=O)NCCCCC(C(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C63H106N6O17/c1-58(2,3)81-50(72)39-68(40-51(73)82-59(4,5)6)46(55(77)85-62(13,14)15)31-24-27-36-64-48(70)35-34-45(67-49(71)33-23-20-26-38-66-57(79)80-43-44-29-21-19-22-30-44)54(76)65-37-28-25-32-47(56(78)86-63(16,17)18)69(41-52(74)83-60(7,8)9)42-53(75)84-61(10,11)12/h19,21-22,29-30,45-47H,20,23-28,31-43H2,1-18H3,(H,64,70)(H,65,76)(H,66,79)(H,67,71)
InChIKeyBUBZRBDWEWDHFX-UHFFFAOYSA-N
XLogP7.70
TPSA289.91 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.57
LogP ≤ 57.70
H-Bond Donors ≤ 54
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'}

Analyze tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate with MolForge

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Related Compounds

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate
CID 169158828
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 154642459
tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 135353468
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate
CID 141489252
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate
CID 166964581
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate?
The IUPAC name of tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate (CID 118655553) is tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate?
The canonical SMILES for tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(CCCCNC(=O)CCC(NC(=O)CCCCCNC(=O)OCc1ccccc1)C(=O)NCCCCC(C(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate?
The InChIKey is BUBZRBDWEWDHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H106N6O17/c1-58(2,3)81-50(72)39-68(40-51(73)82-59(4,5)6)46(55(77)85-62(13,14)15)31-24-27-36-64-48(70)35-34-45(67-49(71)33-23-20-26-38-66-57(79)80-43-44-29-21-19-22-30-44)54(76)65-37-28-25-32-47(56(78)86-63(16,17)18)69(41-52(74)83-60(7,8)9)42-53(75)84-61(10,11)12/h19,21-22,29-30,45-47H,20,23-28,31-43H2,1-18H3,(H,64,70)(H,65,76)(H,66,79)(H,67,71).
What are the key properties of tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate?
tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate has a molecular weight of 1219.57 g/mol, XLogP of 7.70, 35 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate is sourced from PubChem (CID 118655553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).