2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C112H146N24O28 — CID 72713827

IUPAC2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(C(=O)CO)CCN(CC(=O)NCc2ccc(-c3c4nc(c(-c5ccc(CNC(=O)CN6CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(=O)CO)CC6)cc5)c5ccc([nH]5)c(-c5ccc(CNC(=O)CN6CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(=O)CO)CC6)cc5)c5nc(c(-c6ccc(CNC(=O)CN7CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(=O)CO)CC7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1
InChIInChI=1S/C112H146N24O28/c137-73-97(145)133-49-41-121(25-29-125(65-101(149)150)33-37-129(45-53-133)69-105(157)158)61-93(141)113-57-77-1-9-81(10-2-77)109-85-17-19-87(117-85)110(82-11-3-78(4-12-82)58-114-94(142)62-122-26-30-126(66-102(151)152)34-38-130(70-106(159)160)46-54-134(50-42-122)98(146)74-138)89-21-23-91(119-89)112(84-15-7-80(8-16-84)60-116-96(144)64-124-28-32-128(68-104(155)156)36-40-132(72-108(163)164)48-56-136(52-44-124)100(148)76-140)92-24-22-90(120-92)111(88-20-18-86(109)118-88)83-13-5-79(6-14-83)59-115-95(143)63-123-27-31-127(67-103(153)154)35-39-131(71-107(161)162)47-55-135(51-43-123)99(147)75-139/h1-24,117,120,137-140H,25-76H2,(H,113,141)(H,114,142)(H,115,143)(H,116,144)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)/b109-85-,109-86-,110-87-,110-89-,111-88-,111-90-,112-91-,112-92-
InChIKeyQNMZVSJRZNGRSR-GCZGGAJLSA-N
MW2276.54 g/mol
LogP-2.57
Rot. Bonds40

About 2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 72713827) has the molecular formula C112H146N24O28 and a molecular weight of 2276.54 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID72713827
Molecular FormulaC112H146N24O28
Molecular Weight2276.54 g/mol
Exact Mass2275.07
IUPAC Name2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(C(=O)CO)CCN(CC(=O)NCc2ccc(-c3c4nc(c(-c5ccc(CNC(=O)CN6CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(=O)CO)CC6)cc5)c5ccc([nH]5)c(-c5ccc(CNC(=O)CN6CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(=O)CO)CC6)cc5)c5nc(c(-c6ccc(CNC(=O)CN7CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(=O)CO)CC7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1
InChIInChI=1S/C112H146N24O28/c137-73-97(145)133-49-41-121(25-29-125(65-101(149)150)33-37-129(45-53-133)69-105(157)158)61-93(141)113-57-77-1-9-81(10-2-77)109-85-17-19-87(117-85)110(82-11-3-78(4-12-82)58-114-94(142)62-122-26-30-126(66-102(151)152)34-38-130(70-106(159)160)46-54-134(50-42-122)98(146)74-138)89-21-23-91(119-89)112(84-15-7-80(8-16-84)60-116-96(144)64-124-28-32-128(68-104(155)156)36-40-132(72-108(163)164)48-56-136(52-44-124)100(148)76-140)92-24-22-90(120-92)111(88-20-18-86(109)118-88)83-13-5-79(6-14-83)59-115-95(143)63-123-27-31-127(67-103(153)154)35-39-131(71-107(161)162)47-55-135(51-43-123)99(147)75-139/h1-24,117,120,137-140H,25-76H2,(H,113,141)(H,114,142)(H,115,143)(H,116,144)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)/b109-85-,109-86-,110-87-,110-89-,111-88-,111-90-,112-91-,112-92-
InChIKeyQNMZVSJRZNGRSR-GCZGGAJLSA-N
XLogP-2.57
TPSA673.20 Ų
H-Bond Donors18
H-Bond Acceptors34
Rotatable Bonds40
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002276.54
LogP ≤ 5-2.57
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1034

Analyze 2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

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CID 145374587
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 72713827) is 2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(C(=O)CO)CCN(CC(=O)NCc2ccc(-c3c4nc(c(-c5ccc(CNC(=O)CN6CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(=O)CO)CC6)cc5)c5ccc([nH]5)c(-c5ccc(CNC(=O)CN6CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(=O)CO)CC6)cc5)c5nc(c(-c6ccc(CNC(=O)CN7CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(=O)CO)CC7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is QNMZVSJRZNGRSR-GCZGGAJLSA-N. The full InChI is InChI=1S/C112H146N24O28/c137-73-97(145)133-49-41-121(25-29-125(65-101(149)150)33-37-129(45-53-133)69-105(157)158)61-93(141)113-57-77-1-9-81(10-2-77)109-85-17-19-87(117-85)110(82-11-3-78(4-12-82)58-114-94(142)62-122-26-30-126(66-102(151)152)34-38-130(70-106(159)160)46-54-134(50-42-122)98(146)74-138)89-21-23-91(119-89)112(84-15-7-80(8-16-84)60-116-96(144)64-124-28-32-128(68-104(155)156)36-40-132(72-108(163)164)48-56-136(52-44-124)100(148)76-140)92-24-22-90(120-92)111(88-20-18-86(109)118-88)83-13-5-79(6-14-83)59-115-95(143)63-123-27-31-127(67-103(153)154)35-39-131(71-107(161)162)47-55-135(51-43-123)99(147)75-139/h1-24,117,120,137-140H,25-76H2,(H,113,141)(H,114,142)(H,115,143)(H,116,144)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)/b109-85-,109-86-,110-87-,110-89-,111-88-,111-90-,112-91-,112-92-.
What are the key properties of 2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 2276.54 g/mol, XLogP of -2.57, 40 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-(2-hydroxyacetyl)-10-[2-oxo-2-[[4-[10,15,20-tris[4-[[[2-[4,7-bis(carboxymethyl)-10-(2-hydroxyacetyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 72713827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).