3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid

C59H82N12O18 — CID 102088002

IUPAC3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(C(=O)N[C@@H](C)C(=O)Nc2cc(NC(=O)[C@H](C)NC(=O)c3cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c3)cc(C(=O)O)c2)c1
InChIInChI=1S/C59H82N12O18/c1-28(60-49(78)34-19-37(66-45(74)30(3)62-52(82)86-56(7,8)9)25-38(20-34)67-46(75)31(4)63-53(83)87-57(10,11)12)43(72)70-41-23-36(51(80)81)24-42(27-41)71-44(73)29(2)61-50(79)35-21-39(68-47(76)32(5)64-54(84)88-58(13,14)15)26-40(22-35)69-48(77)33(6)65-55(85)89-59(16,17)18/h19-33H,1-18H3,(H,60,78)(H,61,79)(H,62,82)(H,63,83)(H,64,84)(H,65,85)(H,66,74)(H,67,75)(H,68,76)(H,69,77)(H,70,72)(H,71,73)(H,80,81)/t28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyIUFSGFCSEHVJRU-FSJACQRISA-N
MW1247.37 g/mol
LogP6.31
Rot. Bonds21

About 3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid

3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid (PubChem CID 102088002) has the molecular formula C59H82N12O18 and a molecular weight of 1247.37 g/mol. Its IUPAC name is 3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid
PubChem CID102088002
Molecular FormulaC59H82N12O18
Molecular Weight1247.37 g/mol
Exact Mass1246.59
IUPAC Name3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(C(=O)N[C@@H](C)C(=O)Nc2cc(NC(=O)[C@H](C)NC(=O)c3cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c3)cc(C(=O)O)c2)c1
InChIInChI=1S/C59H82N12O18/c1-28(60-49(78)34-19-37(66-45(74)30(3)62-52(82)86-56(7,8)9)25-38(20-34)67-46(75)31(4)63-53(83)87-57(10,11)12)43(72)70-41-23-36(51(80)81)24-42(27-41)71-44(73)29(2)61-50(79)35-21-39(68-47(76)32(5)64-54(84)88-58(13,14)15)26-40(22-35)69-48(77)33(6)65-55(85)89-59(16,17)18/h19-33H,1-18H3,(H,60,78)(H,61,79)(H,62,82)(H,63,83)(H,64,84)(H,65,85)(H,66,74)(H,67,75)(H,68,76)(H,69,77)(H,70,72)(H,71,73)(H,80,81)/t28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyIUFSGFCSEHVJRU-FSJACQRISA-N
XLogP6.31
TPSA423.42 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001247.37
LogP ≤ 56.31
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 91297307
tert-butyl N-[1-oxo-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 71505185
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 77456384
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid
CID 155320256
tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate
CID 67432278

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid?
The IUPAC name of 3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid (CID 102088002) is 3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid.
What is the SMILES notation for 3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid?
The canonical SMILES for 3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(C(=O)N[C@@H](C)C(=O)Nc2cc(NC(=O)[C@H](C)NC(=O)c3cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c3)cc(C(=O)O)c2)c1.
What is the InChIKey of 3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid?
The InChIKey is IUFSGFCSEHVJRU-FSJACQRISA-N. The full InChI is InChI=1S/C59H82N12O18/c1-28(60-49(78)34-19-37(66-45(74)30(3)62-52(82)86-56(7,8)9)25-38(20-34)67-46(75)31(4)63-53(83)87-57(10,11)12)43(72)70-41-23-36(51(80)81)24-42(27-41)71-44(73)29(2)61-50(79)35-21-39(68-47(76)32(5)64-54(84)88-58(13,14)15)26-40(22-35)69-48(77)33(6)65-55(85)89-59(16,17)18/h19-33H,1-18H3,(H,60,78)(H,61,79)(H,62,82)(H,63,83)(H,64,84)(H,65,85)(H,66,74)(H,67,75)(H,68,76)(H,69,77)(H,70,72)(H,71,73)(H,80,81)/t28-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of 3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid?
3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid has a molecular weight of 1247.37 g/mol, XLogP of 6.31, 21 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[(2S)-2-[[3,5-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoyl]amino]propanoyl]amino]benzoic acid is sourced from PubChem (CID 102088002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).