2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium

C39H51GdN7O11 — CID 164817941

IUPAC2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
SMILESNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C(N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)[C@@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21.[Gd]
InChIInChI=1S/C39H51N7O11.Gd/c40-37(54)30-10-5-11-45(30)38(55)36-35(31(47)20-46(36)39(56)57-24-29-27-8-3-1-6-25(27)26-7-2-4-9-28(26)29)44-18-16-42(22-33(50)51)14-12-41(21-32(48)49)13-15-43(17-19-44)23-34(52)53;/h1-4,6-9,29-31,35-36,47H,5,10-24H2,(H2,40,54)(H,48,49)(H,50,51)(H,52,53);/t30-,31-,35?,36-;/m0./s1
InChIKeyZPFXNVMNZBYMFE-RQUAZRIRSA-N
MW951.12 g/mol
LogP-0.70
Rot. Bonds11

About 2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium

2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium (PubChem CID 164817941) has the molecular formula C39H51GdN7O11 and a molecular weight of 951.12 g/mol. Its IUPAC name is 2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium.

Molecular Properties

Compound Name2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
PubChem CID164817941
Molecular FormulaC39H51GdN7O11
Molecular Weight951.12 g/mol
Exact Mass951.29
IUPAC Name2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
SMILESNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C(N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)[C@@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21.[Gd]
InChIInChI=1S/C39H51N7O11.Gd/c40-37(54)30-10-5-11-45(30)38(55)36-35(31(47)20-46(36)39(56)57-24-29-27-8-3-1-6-25(27)26-7-2-4-9-28(26)29)44-18-16-42(22-33(50)51)14-12-41(21-32(48)49)13-15-43(17-19-44)23-34(52)53;/h1-4,6-9,29-31,35-36,47H,5,10-24H2,(H2,40,54)(H,48,49)(H,50,51)(H,52,53);/t30-,31-,35?,36-;/m0./s1
InChIKeyZPFXNVMNZBYMFE-RQUAZRIRSA-N
XLogP-0.70
TPSA238.03 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.12
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium with MolForge

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Related Compounds

(2R,3S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxy-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carboxylic acid
CID 155433250
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
(2R,3S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydroxypyrrolidine-2-carboxylic acid
CID 154853066
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
9H-fluoren-9-ylmethyl (2S)-2-(2,2,2-triphenylacetyl)pyrrolidine-1-carboxylate
CID 175704806
2-[7-[(2S,3S,4S)-1-[(2S)-2-[[2-[[(2S,4S)-4-acetyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-2-[(2-amino-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 164817928
(2S,3S)-2-cyclopropyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-3-carboxylic acid
CID 178190927
(2S)-4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 54183247
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 10872065
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180
2-[4,7,10-tris[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103272
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103274

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The IUPAC name of 2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium (CID 164817941) is 2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium.
What is the SMILES notation for 2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The canonical SMILES for 2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium is NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C(N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)[C@@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21.[Gd].
What is the InChIKey of 2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
The InChIKey is ZPFXNVMNZBYMFE-RQUAZRIRSA-N. The full InChI is InChI=1S/C39H51N7O11.Gd/c40-37(54)30-10-5-11-45(30)38(55)36-35(31(47)20-46(36)39(56)57-24-29-27-8-3-1-6-25(27)26-7-2-4-9-28(26)29)44-18-16-42(22-33(50)51)14-12-41(21-32(48)49)13-15-43(17-19-44)23-34(52)53;/h1-4,6-9,29-31,35-36,47H,5,10-24H2,(H2,40,54)(H,48,49)(H,50,51)(H,52,53);/t30-,31-,35?,36-;/m0./s1.
What are the key properties of 2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?
2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium has a molecular weight of 951.12 g/mol, XLogP of -0.70, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,4S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidin-3-yl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium is sourced from PubChem (CID 164817941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).