4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide

C34H57IN6O6 — CID 24801749

IUPAC4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide
SMILESCCN(CC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)OC)c([125I])c1
InChIInChI=1S/C34H57IN6O6/c1-11-41(12-2)16-15-36-30(42)24-13-14-25(26(35)20-24)31(43)37-27(17-21(3)4)32(44)38-28(18-22(5)6)33(45)39-29(19-23(7)8)34(46)40(9)47-10/h13-14,20-23,27-29H,11-12,15-19H2,1-10H3,(H,36,42)(H,37,43)(H,38,44)(H,39,45)/t27-,28-,29-/m0/s1/i35-2
InChIKeyHNDTUAKDUGAGPB-PYEGKDMSSA-N
MW770.77 g/mol
LogP3.59
Rot. Bonds20

About 4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide

4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide (PubChem CID 24801749) has the molecular formula C34H57IN6O6 and a molecular weight of 770.77 g/mol. Its IUPAC name is 4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide
PubChem CID24801749
Molecular FormulaC34H57IN6O6
Molecular Weight770.77 g/mol
Exact Mass770.34
IUPAC Name4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide
SMILESCCN(CC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)OC)c([125I])c1
InChIInChI=1S/C34H57IN6O6/c1-11-41(12-2)16-15-36-30(42)24-13-14-25(26(35)20-24)31(43)37-27(17-21(3)4)32(44)38-28(18-22(5)6)33(45)39-29(19-23(7)8)34(46)40(9)47-10/h13-14,20-23,27-29H,11-12,15-19H2,1-10H3,(H,36,42)(H,37,43)(H,38,44)(H,39,45)/t27-,28-,29-/m0/s1/i35-2
InChIKeyHNDTUAKDUGAGPB-PYEGKDMSSA-N
XLogP3.59
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.77
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide with MolForge

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Related Compounds

1-N-[2-(diethylamino)ethyl]-4-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]benzene-1,4-dicarboxamide;hydrochloride
CID 11549056
(2S)-2-[[4-[2-(diethylamino)ethylcarbamoyl]benzoyl]amino]-4-methylpentanoic acid
CID 11523815
4-[4-[[(2S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 132990121
4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[[(2S)-1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 127038459
4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide
CID 58155168
N-[2-(diethylamino)ethyl]-6-iodonaphthalene-2-carboxamide
CID 24797314
N-[2-(diethylamino)ethyl]-4-(dimethylamino)benzamide
CID 47101000
3-acetyl-4-amino-N-[2-(diethylamino)ethyl]benzamide
CID 143395890
N-[(2S)-1-(diethylamino)-4-methyl-1-oxopentan-2-yl]-4-methylbenzamide
CID 102306960
4-amino-N-[2-(diethylamino)ethyl]-3-hydroxybenzamide
CID 18999797
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344
N-[2-(diethylamino)ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 78773962

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide (CID 24801749) is 4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide is CCN(CC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)OC)c([125I])c1.
What is the InChIKey of 4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide?
The InChIKey is HNDTUAKDUGAGPB-PYEGKDMSSA-N. The full InChI is InChI=1S/C34H57IN6O6/c1-11-41(12-2)16-15-36-30(42)24-13-14-25(26(35)20-24)31(43)37-27(17-21(3)4)32(44)38-28(18-22(5)6)33(45)39-29(19-23(7)8)34(46)40(9)47-10/h13-14,20-23,27-29H,11-12,15-19H2,1-10H3,(H,36,42)(H,37,43)(H,38,44)(H,39,45)/t27-,28-,29-/m0/s1/i35-2.
What are the key properties of 4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide?
4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 770.77 g/mol, XLogP of 3.59, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(diethylamino)ethyl]-2-(125I)iodo-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 24801749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).