(2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide

C64H62N12O4 — CID 135409912

IUPAC(2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1-c1c2nc(c(-c3ccccc3NC(=O)[C@@H]3CCCN3)c3ccc([nH]3)c(-c3ccccc3NC(=O)[C@@H]3CCCN3)c3nc(c(-c4ccccc4NC(=O)[C@@H]4CCCN4)c4ccc1[nH]4)C=C3)C=C2)[C@@H]1CCCN1
InChIInChI=1S/C64H62N12O4/c77-61(53-21-9-33-65-53)73-41-17-5-1-13-37(41)57-45-25-27-47(69-45)58(38-14-2-6-18-42(38)74-62(78)54-22-10-34-66-54)49-29-31-51(71-49)60(40-16-4-8-20-44(40)76-64(80)56-24-12-36-68-56)52-32-30-50(72-52)59(48-28-26-46(57)70-48)39-15-3-7-19-43(39)75-63(79)55-23-11-35-67-55/h1-8,13-20,25-32,53-56,65-69,72H,9-12,21-24,33-36H2,(H,73,77)(H,74,78)(H,75,79)(H,76,80)/b57-45-,57-46-,58-47-,58-49-,59-48-,59-50-,60-51-,60-52-/t53-,54-,55-,56-/m0/s1
InChIKeyDLYHMCSJBPNNNR-RJFPBYBZSA-N
MW1063.28 g/mol
LogP10.09
Rot. Bonds12

About (2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 135409912) has the molecular formula C64H62N12O4 and a molecular weight of 1063.28 g/mol. Its IUPAC name is (2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID135409912
Molecular FormulaC64H62N12O4
Molecular Weight1063.28 g/mol
Exact Mass1062.50
IUPAC Name(2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1-c1c2nc(c(-c3ccccc3NC(=O)[C@@H]3CCCN3)c3ccc([nH]3)c(-c3ccccc3NC(=O)[C@@H]3CCCN3)c3nc(c(-c4ccccc4NC(=O)[C@@H]4CCCN4)c4ccc1[nH]4)C=C3)C=C2)[C@@H]1CCCN1
InChIInChI=1S/C64H62N12O4/c77-61(53-21-9-33-65-53)73-41-17-5-1-13-37(41)57-45-25-27-47(69-45)58(38-14-2-6-18-42(38)74-62(78)54-22-10-34-66-54)49-29-31-51(71-49)60(40-16-4-8-20-44(40)76-64(80)56-24-12-36-68-56)52-32-30-50(72-52)59(48-28-26-46(57)70-48)39-15-3-7-19-43(39)75-63(79)55-23-11-35-67-55/h1-8,13-20,25-32,53-56,65-69,72H,9-12,21-24,33-36H2,(H,73,77)(H,74,78)(H,75,79)(H,76,80)/b57-45-,57-46-,58-47-,58-49-,59-48-,59-50-,60-51-,60-52-/t53-,54-,55-,56-/m0/s1
InChIKeyDLYHMCSJBPNNNR-RJFPBYBZSA-N
XLogP10.09
TPSA221.88 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.28
LogP ≤ 510.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 11147509
N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 18072250
N-[2-(hydroxymethyl)phenyl]pyrrolidine-2-carboxamide
CID 43710720
2-[2-(pyrrolidine-2-carbonylamino)phenyl]acetic acid
CID 62534786
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N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 123475195
(2R)-N-[1-[2-[[(2R)-pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]naphthalen-2-yl]pyrrolidine-2-carboxamide
CID 132555538
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CID 104694666
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CID 18071566
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2-[2-(azepane-2-carbonylamino)phenyl]acetic acid
CID 64568355
N-[2-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide
CID 43710867

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 135409912) is (2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccccc1-c1c2nc(c(-c3ccccc3NC(=O)[C@@H]3CCCN3)c3ccc([nH]3)c(-c3ccccc3NC(=O)[C@@H]3CCCN3)c3nc(c(-c4ccccc4NC(=O)[C@@H]4CCCN4)c4ccc1[nH]4)C=C3)C=C2)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is DLYHMCSJBPNNNR-RJFPBYBZSA-N. The full InChI is InChI=1S/C64H62N12O4/c77-61(53-21-9-33-65-53)73-41-17-5-1-13-37(41)57-45-25-27-47(69-45)58(38-14-2-6-18-42(38)74-62(78)54-22-10-34-66-54)49-29-31-51(71-49)60(40-16-4-8-20-44(40)76-64(80)56-24-12-36-68-56)52-32-30-50(72-52)59(48-28-26-46(57)70-48)39-15-3-7-19-43(39)75-63(79)55-23-11-35-67-55/h1-8,13-20,25-32,53-56,65-69,72H,9-12,21-24,33-36H2,(H,73,77)(H,74,78)(H,75,79)(H,76,80)/b57-45-,57-46-,58-47-,58-49-,59-48-,59-50-,60-51-,60-52-/t53-,54-,55-,56-/m0/s1.
What are the key properties of (2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 1063.28 g/mol, XLogP of 10.09, 12 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[10,15,20-tris[2-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135409912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).