2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)

C71H96N18O24S2 — CID 159671423

IUPAC2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)
SMILESCc1cn(C2CC(O)[C@@H](CO)S2)c(=O)n(CCn2cc(-c3ccc(CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)nn2)c1=O.Cc1cn(C2CC(O)[C@@H](CO)S2)c(=O)n(Cn2cc(-c3ccc(CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)nn2)c1=O.O=C=O.O=C=O
InChIInChI=1S/C35H49N9O10S.C34H47N9O10S.2CO2/c1-24-17-44(30-16-28(46)29(23-45)55-30)35(54)43(34(24)53)15-14-42-19-27(36-37-42)26-4-2-25(3-5-26)18-38-6-8-39(20-31(47)48)10-12-41(22-33(51)52)13-11-40(9-7-38)21-32(49)50;1-23-15-42(29-14-27(45)28(21-44)54-29)34(53)43(33(23)52)22-41-17-26(35-36-41)25-4-2-24(3-5-25)16-37-6-8-38(18-30(46)47)10-12-40(20-32(50)51)13-11-39(9-7-37)19-31(48)49;2*2-1-3/h2-5,17,19,28-30,45-46H,6-16,18,20-23H2,1H3,(H,47,48)(H,49,50)(H,51,52);2-5,15,17,27-29,44-45H,6-14,16,18-22H2,1H3,(H,46,47)(H,48,49)(H,50,51);;/t28?,29-,30?;27?,28-,29?;;/m11../s1
InChIKeyMUAVJTXYLPQLML-DTAMOBBYSA-N
MW1649.78 g/mol
LogP-4.14
Rot. Bonds27

About 2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)

2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide) (PubChem CID 159671423) has the molecular formula C71H96N18O24S2 and a molecular weight of 1649.78 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide).

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)
PubChem CID159671423
Molecular FormulaC71H96N18O24S2
Molecular Weight1649.78 g/mol
Exact Mass1648.63
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)
SMILESCc1cn(C2CC(O)[C@@H](CO)S2)c(=O)n(CCn2cc(-c3ccc(CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)nn2)c1=O.Cc1cn(C2CC(O)[C@@H](CO)S2)c(=O)n(Cn2cc(-c3ccc(CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)nn2)c1=O.O=C=O.O=C=O
InChIInChI=1S/C35H49N9O10S.C34H47N9O10S.2CO2/c1-24-17-44(30-16-28(46)29(23-45)55-30)35(54)43(34(24)53)15-14-42-19-27(36-37-42)26-4-2-25(3-5-26)18-38-6-8-39(20-31(47)48)10-12-41(22-33(51)52)13-11-40(9-7-38)21-32(49)50;1-23-15-42(29-14-27(45)28(21-44)54-29)34(53)43(33(23)52)22-41-17-26(35-36-41)25-4-2-24(3-5-25)16-37-6-8-38(18-30(46)47)10-12-40(20-32(50)51)13-11-39(9-7-37)19-31(48)49;2*2-1-3/h2-5,17,19,28-30,45-46H,6-16,18,20-23H2,1H3,(H,47,48)(H,49,50)(H,51,52);2-5,15,17,27-29,44-45H,6-14,16,18-22H2,1H3,(H,46,47)(H,48,49)(H,50,51);;/t28?,29-,30?;27?,28-,29?;;/m11../s1
InChIKeyMUAVJTXYLPQLML-DTAMOBBYSA-N
XLogP-4.14
TPSA548.34 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds27
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001649.78
LogP ≤ 5-4.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Analyze 2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide) (CID 159671423) is 2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide).
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide) is Cc1cn(C2CC(O)[C@@H](CO)S2)c(=O)n(CCn2cc(-c3ccc(CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)nn2)c1=O.Cc1cn(C2CC(O)[C@@H](CO)S2)c(=O)n(Cn2cc(-c3ccc(CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)nn2)c1=O.O=C=O.O=C=O.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)?
The InChIKey is MUAVJTXYLPQLML-DTAMOBBYSA-N. The full InChI is InChI=1S/C35H49N9O10S.C34H47N9O10S.2CO2/c1-24-17-44(30-16-28(46)29(23-45)55-30)35(54)43(34(24)53)15-14-42-19-27(36-37-42)26-4-2-25(3-5-26)18-38-6-8-39(20-31(47)48)10-12-41(22-33(51)52)13-11-40(9-7-38)21-32(49)50;1-23-15-42(29-14-27(45)28(21-44)54-29)34(53)43(33(23)52)22-41-17-26(35-36-41)25-4-2-24(3-5-25)16-37-6-8-38(18-30(46)47)10-12-40(20-32(50)51)13-11-39(9-7-37)19-31(48)49;2*2-1-3/h2-5,17,19,28-30,45-46H,6-16,18,20-23H2,1H3,(H,47,48)(H,49,50)(H,51,52);2-5,15,17,27-29,44-45H,6-14,16,18-22H2,1H3,(H,46,47)(H,48,49)(H,50,51);;/t28?,29-,30?;27?,28-,29?;;/m11../s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)?
2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide) has a molecular weight of 1649.78 g/mol, XLogP of -4.14, 27 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[[4-[1-[2-[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[[4-[1-[[3-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]triazol-4-yl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide) is sourced from PubChem (CID 159671423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).