2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium

C30H49GdN9O14 — CID 140539086

About 2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium

2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium (PubChem CID 140539086) has the molecular formula C30H49GdN9O14 and a molecular weight of 917.02 g/mol. Its IUPAC name is 2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium.

Molecular Properties

• Compound Name: 2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
• PubChem CID: 140539086
• Molecular Formula: C30H49GdN9O14
• Molecular Weight: 917.02 g/mol
• Exact Mass: 917.26
• IUPAC Name: 2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
• SMILES: CCOC(=O)[C@@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Gd]
• InChI: InChI=1S/C30H49N9O14.Gd/c1-4-52-30(51)26-25(53-26)29(50)39(13-20(31)40)34-28(49)19(3)33-27(48)18(2)32-21(41)14-35-5-7-36(15-22(42)43)9-11-38(17-24(46)47)12-10-37(8-6-35)16-23(44)45;/h18-19,25-26H,4-17H2,1-3H3,(H2,31,40)(H,32,41)(H,33,48)(H,34,49)(H,42,43)(H,44,45)(H,46,47);/t18?,19?,25-,26+;/m0./s1
• InChIKey: AJYIMLZHKKTWRX-NOEQMPPCSA-N
• XLogP: -5.85
• TPSA: 314.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.02
LogP ≤ 5	-5.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?

The IUPAC name of 2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium (CID 140539086) is 2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium.

What is the SMILES notation for 2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?

The canonical SMILES for 2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium is CCOC(=O)[C@@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.[Gd].

What is the InChIKey of 2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?

The InChIKey is AJYIMLZHKKTWRX-NOEQMPPCSA-N. The full InChI is InChI=1S/C30H49N9O14.Gd/c1-4-52-30(51)26-25(53-26)29(50)39(13-20(31)40)34-28(49)19(3)33-27(48)18(2)32-21(41)14-35-5-7-36(15-22(42)43)9-11-38(17-24(46)47)12-10-37(8-6-35)16-23(44)45;/h18-19,25-26H,4-17H2,1-3H3,(H2,31,40)(H,32,41)(H,33,48)(H,34,49)(H,42,43)(H,44,45)(H,46,47);/t18?,19?,25-,26+;/m0./s1.

What are the key properties of 2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium?

2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium has a molecular weight of 917.02 g/mol, XLogP of -5.85, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium is sourced from PubChem (CID 140539086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).