2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium

C43H66FGdN9O12S — CID 165060365

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
SMILESCC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1F)C(=O)NCCN1C(=O)CC(C)C1=O.[Gd]
InChIInChI=1S/C43H66FN9O12S.Gd/c1-5-28(2)31(41(63)45-9-10-53-37(56)20-29(3)42(53)64)22-35(54)34(8-19-66-4)48-43(65)47-33-7-6-30(21-32(33)44)23-46-36(55)24-49-11-13-50(25-38(57)58)15-17-52(27-40(61)62)18-16-51(14-12-49)26-39(59)60;/h6-7,21,28-29,31,34H,5,8-20,22-27H2,1-4H3,(H,45,63)(H,46,55)(H,57,58)(H,59,60)(H,61,62)(H2,47,48,65);/t28-,29?,31-,34-;/m0./s1
InChIKeyJHDKJZRVNVHFOU-YABGYRPOSA-N
MW1109.37 g/mol
LogP0.29
Rot. Bonds24

About 2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium

2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium (PubChem CID 165060365) has the molecular formula C43H66FGdN9O12S and a molecular weight of 1109.37 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
PubChem CID165060365
Molecular FormulaC43H66FGdN9O12S
Molecular Weight1109.37 g/mol
Exact Mass1109.38
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
SMILESCC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1F)C(=O)NCCN1C(=O)CC(C)C1=O.[Gd]
InChIInChI=1S/C43H66FN9O12S.Gd/c1-5-28(2)31(41(63)45-9-10-53-37(56)20-29(3)42(53)64)22-35(54)34(8-19-66-4)48-43(65)47-33-7-6-30(21-32(33)44)23-46-36(55)24-49-11-13-50(25-38(57)58)15-17-52(27-40(61)62)18-16-51(14-12-49)26-39(59)60;/h6-7,21,28-29,31,34H,5,8-20,22-27H2,1-4H3,(H,45,63)(H,46,55)(H,57,58)(H,59,60)(H,61,62)(H2,47,48,65);/t28-,29?,31-,34-;/m0./s1
InChIKeyJHDKJZRVNVHFOU-YABGYRPOSA-N
XLogP0.29
TPSA278.64 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.37
LogP ≤ 50.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium (CID 165060365) is 2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium is CC[C@H](C)[C@H](CC(=O)[C@H](CCSC)NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1F)C(=O)NCCN1C(=O)CC(C)C1=O.[Gd].
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The InChIKey is JHDKJZRVNVHFOU-YABGYRPOSA-N. The full InChI is InChI=1S/C43H66FN9O12S.Gd/c1-5-28(2)31(41(63)45-9-10-53-37(56)20-29(3)42(53)64)22-35(54)34(8-19-66-4)48-43(65)47-33-7-6-30(21-32(33)44)23-46-36(55)24-49-11-13-50(25-38(57)58)15-17-52(27-40(61)62)18-16-51(14-12-49)26-39(59)60;/h6-7,21,28-29,31,34H,5,8-20,22-27H2,1-4H3,(H,45,63)(H,46,55)(H,57,58)(H,59,60)(H,61,62)(H2,47,48,65);/t28-,29?,31-,34-;/m0./s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium has a molecular weight of 1109.37 g/mol, XLogP of 0.29, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-fluoro-4-[[(3S,6S,7S)-7-methyl-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium is sourced from PubChem (CID 165060365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).