tert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate

C76H86N12O12 — CID 46837376

IUPACtert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc4)c4nc(c(-c5ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C76H86N12O12/c1-73(2,3)97-69(93)81-41-37-77-65(89)49-21-13-45(14-22-49)61-53-29-31-55(85-53)62(46-15-23-50(24-16-46)66(90)78-38-42-82-70(94)98-74(4,5)6)57-33-35-59(87-57)64(48-19-27-52(28-20-48)68(92)80-40-44-84-72(96)100-76(10,11)12)60-36-34-58(88-60)63(56-32-30-54(61)86-56)47-17-25-51(26-18-47)67(91)79-39-43-83-71(95)99-75(7,8)9/h13-36,85,88H,37-44H2,1-12H3,(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,96)/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
InChIKeyVUQWQPOUOAVYTH-WJVFOVLXSA-N
MW1359.60 g/mol
LogP12.34
Rot. Bonds20

About tert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate (PubChem CID 46837376) has the molecular formula C76H86N12O12 and a molecular weight of 1359.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate
PubChem CID46837376
Molecular FormulaC76H86N12O12
Molecular Weight1359.60 g/mol
Exact Mass1358.65
IUPAC Nametert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc4)c4nc(c(-c5ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C76H86N12O12/c1-73(2,3)97-69(93)81-41-37-77-65(89)49-21-13-45(14-22-49)61-53-29-31-55(85-53)62(46-15-23-50(24-16-46)66(90)78-38-42-82-70(94)98-74(4,5)6)57-33-35-59(87-57)64(48-19-27-52(28-20-48)68(92)80-40-44-84-72(96)100-76(10,11)12)60-36-34-58(88-60)63(56-32-30-54(61)86-56)47-17-25-51(26-18-47)67(91)79-39-43-83-71(95)99-75(7,8)9/h13-36,85,88H,37-44H2,1-12H3,(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,96)/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
InChIKeyVUQWQPOUOAVYTH-WJVFOVLXSA-N
XLogP12.34
TPSA327.08 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001359.60
LogP ≤ 512.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate (CID 46837376) is tert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc4)c4nc(c(-c5ccc(C(=O)NCCNC(=O)OC(C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate?
The InChIKey is VUQWQPOUOAVYTH-WJVFOVLXSA-N. The full InChI is InChI=1S/C76H86N12O12/c1-73(2,3)97-69(93)81-41-37-77-65(89)49-21-13-45(14-22-49)61-53-29-31-55(85-53)62(46-15-23-50(24-16-46)66(90)78-38-42-82-70(94)98-74(4,5)6)57-33-35-59(87-57)64(48-19-27-52(28-20-48)68(92)80-40-44-84-72(96)100-76(10,11)12)60-36-34-58(88-60)63(56-32-30-54(61)86-56)47-17-25-51(26-18-47)67(91)79-39-43-83-71(95)99-75(7,8)9/h13-36,85,88H,37-44H2,1-12H3,(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,96)/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-.
What are the key properties of tert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate has a molecular weight of 1359.60 g/mol, XLogP of 12.34, 20 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[10,15,20-tris[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 46837376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).