2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C74H132N16O34 — CID 20624710

IUPAC2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CO[C@@H]2[C@@H](OCC(O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)[C@H](OCC(O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)[C@@H](O)[C@@H](O)[C@H]2OCC(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C74H132N16O34/c91-53(33-75-1-9-79(37-57(95)96)17-25-87(45-65(111)112)26-18-80(10-2-75)38-58(97)98)49-121-71-69(119)70(120)72(122-50-54(92)34-76-3-11-81(39-59(99)100)19-27-88(46-66(113)114)28-20-82(12-4-76)40-60(101)102)74(124-52-56(94)36-78-7-15-85(43-63(107)108)23-31-90(48-68(117)118)32-24-86(16-8-78)44-64(109)110)73(71)123-51-55(93)35-77-5-13-83(41-61(103)104)21-29-89(47-67(115)116)30-22-84(14-6-77)42-62(105)106/h53-56,69-74,91-94,119-120H,1-52H2,(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/t53?,54?,55?,56?,69-,70+,71-,72-,73+,74+/m1/s1
InChIKeyICMPMRPJUZBBFW-SUDDVMSRSA-N
MW1789.95 g/mol
LogP-12.39
Rot. Bonds44

About 2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 20624710) has the molecular formula C74H132N16O34 and a molecular weight of 1789.95 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID20624710
Molecular FormulaC74H132N16O34
Molecular Weight1789.95 g/mol
Exact Mass1788.91
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CO[C@@H]2[C@@H](OCC(O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)[C@H](OCC(O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)[C@@H](O)[C@@H](O)[C@H]2OCC(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C74H132N16O34/c91-53(33-75-1-9-79(37-57(95)96)17-25-87(45-65(111)112)26-18-80(10-2-75)38-58(97)98)49-121-71-69(119)70(120)72(122-50-54(92)34-76-3-11-81(39-59(99)100)19-27-88(46-66(113)114)28-20-82(12-4-76)40-60(101)102)74(124-52-56(94)36-78-7-15-85(43-63(107)108)23-31-90(48-68(117)118)32-24-86(16-8-78)44-64(109)110)73(71)123-51-55(93)35-77-5-13-83(41-61(103)104)21-29-89(47-67(115)116)30-22-84(14-6-77)42-62(105)106/h53-56,69-74,91-94,119-120H,1-52H2,(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/t53?,54?,55?,56?,69-,70+,71-,72-,73+,74+/m1/s1
InChIKeyICMPMRPJUZBBFW-SUDDVMSRSA-N
XLogP-12.39
TPSA657.74 Ų
H-Bond Donors18
H-Bond Acceptors38
Rotatable Bonds44
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001789.95
LogP ≤ 5-12.39
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1038

Analyze 2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 20624710) is 2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CO[C@@H]2[C@@H](OCC(O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)[C@H](OCC(O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)[C@@H](O)[C@@H](O)[C@H]2OCC(O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is ICMPMRPJUZBBFW-SUDDVMSRSA-N. The full InChI is InChI=1S/C74H132N16O34/c91-53(33-75-1-9-79(37-57(95)96)17-25-87(45-65(111)112)26-18-80(10-2-75)38-58(97)98)49-121-71-69(119)70(120)72(122-50-54(92)34-76-3-11-81(39-59(99)100)19-27-88(46-66(113)114)28-20-82(12-4-76)40-60(101)102)74(124-52-56(94)36-78-7-15-85(43-63(107)108)23-31-90(48-68(117)118)32-24-86(16-8-78)44-64(109)110)73(71)123-51-55(93)35-77-5-13-83(41-61(103)104)21-29-89(47-67(115)116)30-22-84(14-6-77)42-62(105)106/h53-56,69-74,91-94,119-120H,1-52H2,(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/t53?,54?,55?,56?,69-,70+,71-,72-,73+,74+/m1/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1789.95 g/mol, XLogP of -12.39, 44 rotatable bonds, 18 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 20624710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).